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

C25H30N4O3 — CID 11166423

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C25H30N4O3/c1-16(26)23(30)27-20-14-12-19-13-15-21(29(19)25(20)32)24(31)28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-22H,12-15,26H2,1H3,(H,27,30)(H,28,31)/t16-,19-,20-,21-/m0/s1
InChIKeyCDMWMGBMHRDILL-FIRPJDEBSA-N
MW434.54 g/mol
LogP1.88
Rot. Bonds6

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

(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11166423) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]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-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11166423
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C25H30N4O3/c1-16(26)23(30)27-20-14-12-19-13-15-21(29(19)25(20)32)24(31)28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-22H,12-15,26H2,1H3,(H,27,30)(H,28,31)/t16-,19-,20-,21-/m0/s1
InChIKeyCDMWMGBMHRDILL-FIRPJDEBSA-N
XLogP1.88
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]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-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11166423) is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]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-aminopropanoyl]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-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is C[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-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is CDMWMGBMHRDILL-FIRPJDEBSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16(26)23(30)27-20-14-12-19-13-15-21(29(19)25(20)32)24(31)28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-22H,12-15,26H2,1H3,(H,27,30)(H,28,31)/t16-,19-,20-,21-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 1.88, 6 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-aminopropanoyl]amino]-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11166423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).