(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C27H37N5O6 — CID 130291044

IUPAC(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)[C@@H]4CCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C27H37N5O6/c1-16(28-2)24(34)31-20-9-4-3-8-19-10-11-21(32(19)27(20)37)25(35)29-15-17-6-5-7-18(14-17)30-26(36)22-12-13-23(33)38-22/h5-7,14,16,19-22,28H,3-4,8-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t16-,19?,20-,21-,22-/m0/s1
InChIKeyAJYLIZBKARBOQF-BLYZYYTFSA-N
MW527.62 g/mol
LogP0.97
Rot. Bonds8

About (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 130291044) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID130291044
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)[C@@H]4CCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C27H37N5O6/c1-16(28-2)24(34)31-20-9-4-3-8-19-10-11-21(32(19)27(20)37)25(35)29-15-17-6-5-7-18(14-17)30-26(36)22-12-13-23(33)38-22/h5-7,14,16,19-22,28H,3-4,8-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t16-,19?,20-,21-,22-/m0/s1
InChIKeyAJYLIZBKARBOQF-BLYZYYTFSA-N
XLogP0.97
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291910
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[[(2S)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837381
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 66993255
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 163541481
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-(3-methylbut-2-enoylamino)phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291072
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 87224584
6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 77246787
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837387
methyl 3-[[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
CID 130291000
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-5-[(5-oxooxolane-2-carbonyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58491618
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-(7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl)phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837382
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-[(8S)-8-methyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl]phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291077

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 130291044) is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)[C@@H]4CCC(=O)O4)c3)N2C1=O.
What is the InChIKey of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is AJYLIZBKARBOQF-BLYZYYTFSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-16(28-2)24(34)31-20-9-4-3-8-19-10-11-21(32(19)27(20)37)25(35)29-15-17-6-5-7-18(14-17)30-26(36)22-12-13-23(33)38-22/h5-7,14,16,19-22,28H,3-4,8-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t16-,19?,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 130291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).