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

C20H28N4O3 — CID 11440194

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C20H28N4O3/c1-2-15(21)18(25)23-16-10-8-14-9-11-17(24(14)20(16)27)19(26)22-12-13-6-4-3-5-7-13/h3-7,14-17H,2,8-12,21H2,1H3,(H,22,26)(H,23,25)/t14-,15-,16-,17-/m0/s1
InChIKeyGKPMRGORHINVPF-QAETUUGQSA-N
MW372.47 g/mol
LogP0.68
Rot. Bonds6

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

(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11440194) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-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-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11440194
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C20H28N4O3/c1-2-15(21)18(25)23-16-10-8-14-9-11-17(24(14)20(16)27)19(26)22-12-13-6-4-3-5-7-13/h3-7,14-17H,2,8-12,21H2,1H3,(H,22,26)(H,23,25)/t14-,15-,16-,17-/m0/s1
InChIKeyGKPMRGORHINVPF-QAETUUGQSA-N
XLogP0.68
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-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-benzyl-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-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11440194) is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-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-benzyl-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-benzyl-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)NCc3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is GKPMRGORHINVPF-QAETUUGQSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-15(21)18(25)23-16-10-8-14-9-11-17(24(14)20(16)27)19(26)22-12-13-6-4-3-5-7-13/h3-7,14-17H,2,8-12,21H2,1H3,(H,22,26)(H,23,25)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.68, 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-aminobutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11440194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).