(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C31H39N7O3 — CID 24754887

IUPAC(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-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]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O
InChIInChI=1S/C31H39N7O3/c1-21(32-2)29(39)33-25-16-10-9-15-24-17-18-27(38(24)31(25)41)30(40)34-28(23-13-7-4-8-14-23)26-20-37(36-35-26)19-22-11-5-3-6-12-22/h3-8,11-14,20-21,24-25,27-28,32H,9-10,15-19H2,1-2H3,(H,33,39)(H,34,40)/t21-,24-,25-,27-,28-/m0/s1
InChIKeyPQQUWWCKZXWSKC-JSTXPWCMSA-N
MW557.70 g/mol
LogP2.56
Rot. Bonds9

About (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 24754887) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID24754887
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC Name(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-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]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O
InChIInChI=1S/C31H39N7O3/c1-21(32-2)29(39)33-25-16-10-9-15-24-17-18-27(38(24)31(25)41)30(40)34-28(23-13-7-4-8-14-23)26-20-37(36-35-26)19-22-11-5-3-6-12-22/h3-8,11-14,20-21,24-25,27-28,32H,9-10,15-19H2,1-2H3,(H,33,39)(H,34,40)/t21-,24-,25-,27-,28-/m0/s1
InChIKeyPQQUWWCKZXWSKC-JSTXPWCMSA-N
XLogP2.56
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 24754887) is (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-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,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-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]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is PQQUWWCKZXWSKC-JSTXPWCMSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-21(32-2)29(39)33-25-16-10-9-15-24-17-18-27(38(24)31(25)41)30(40)34-28(23-13-7-4-8-14-23)26-20-37(36-35-26)19-22-11-5-3-6-12-22/h3-8,11-14,20-21,24-25,27-28,32H,9-10,15-19H2,1-2H3,(H,33,39)(H,34,40)/t21-,24-,25-,27-,28-/m0/s1.
What are the key properties of (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 24754887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).