(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

C26H32N4O3 — CID 23646362

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C26H32N4O3/c1-2-20(27)24(31)28-21-15-13-19-14-16-22(30(19)26(21)33)25(32)29-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-23H,2,13-16,27H2,1H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-/m0/s1
InChIKeyVWDMCRIMEONDMI-CMOCDZPBSA-N
MW448.57 g/mol
LogP2.27
Rot. Bonds7

About (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 23646362) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID23646362
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C26H32N4O3/c1-2-20(27)24(31)28-21-15-13-19-14-16-22(30(19)26(21)33)25(32)29-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-23H,2,13-16,27H2,1H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-/m0/s1
InChIKeyVWDMCRIMEONDMI-CMOCDZPBSA-N
XLogP2.27
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 23646362) is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is VWDMCRIMEONDMI-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-20(27)24(31)28-21-15-13-19-14-16-22(30(19)26(21)33)25(32)29-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-23H,2,13-16,27H2,1H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 23646362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).