(3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C32H38N4O3 — CID 25138064

IUPAC(3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O
InChIInChI=1S/C32H38N4O3/c1-2-26(33)30(37)34-27-15-9-8-14-25-18-19-28(36(25)32(27)39)31(38)35-29(22-11-4-3-5-12-22)24-17-16-21-10-6-7-13-23(21)20-24/h3-7,10-13,16-17,20,25-29H,2,8-9,14-15,18-19,33H2,1H3,(H,34,37)(H,35,38)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyMKYCFUQCPNJXDQ-ZIUUJSQJSA-N
MW526.68 g/mol
LogP4.20
Rot. Bonds7

About (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138064) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138064
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name(3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O
InChIInChI=1S/C32H38N4O3/c1-2-26(33)30(37)34-27-15-9-8-14-25-18-19-28(36(25)32(27)39)31(38)35-29(22-11-4-3-5-12-22)24-17-16-21-10-6-7-13-23(21)20-24/h3-7,10-13,16-17,20,25-29H,2,8-9,14-15,18-19,33H2,1H3,(H,34,37)(H,35,38)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyMKYCFUQCPNJXDQ-ZIUUJSQJSA-N
XLogP4.20
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138064) is (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc4ccccc4c3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is MKYCFUQCPNJXDQ-ZIUUJSQJSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-2-26(33)30(37)34-27-15-9-8-14-25-18-19-28(36(25)32(27)39)31(38)35-29(22-11-4-3-5-12-22)24-17-16-21-10-6-7-13-23(21)20-24/h3-7,10-13,16-17,20,25-29H,2,8-9,14-15,18-19,33H2,1H3,(H,34,37)(H,35,38)/t25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).