(2S,3S)-3-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]amino}pentanoic acid|(2S,3S)-3-methyl-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-...

General Information

Structure

Molecular Formula

C₁₈H₂₅N₃O₄

Molecular Mass

347.4088

Exact Mass

347.1845063

Charge

InChI

InChI=1S/C18H25N3O4/c1-3-11(2)16(17(23)24)19-18(25)20-8-12-7-13(10-20)14-5-4-6-15(22)21(14)9-12/h4-6,11-13,16H,3,7-10H2,1-2H3,(H,19,25)(H,23,24)/t11-,12?,13?,16-/m0/s1

InChIKey

WVBLMKYZCTVUCU-ITDKRANNSA-N

Canonic Smiles

CC[C@@H]([C@@H](C(=O)O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C

Isomeric Smiles

n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C[C@H](C2)C3)cccc1=O

Calculated Properties

JChem

Acid pKa

4.0702834

H Acceptors

H Donor

LogD (pH = 5.5)

-0.84311765

LogD (pH = 7.4)

-2.5183604

Log P

0.5990306

Molar Refractivity

94.2427

Polarizability

35.34042

Polar Surface Area

89.95

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S,3S)-3-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]amino}pentanoic acid (2S,3S)-3-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl]amino}pentanoic acid

IUPAC Traditional name

(2S,3S)-3-methyl-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonylamino]pentanoic acid (2S,3S)-3-methyl-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonylamino]pentanoic acid

Synonyms

N-{[(1S,5R)-8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}-L-isoleucine(2S,3S)-3-methyl-2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)pentanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09859142

PubChem SID

162025783

PubChem CID

42648439

Registration numbers

Properties

Safety Information

Storage Warning