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

C21H30N4O3 — CID 11474659

IUPAC(3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIInChI=1S/C21H30N4O3/c1-13(2)18(22)20(27)24-16-10-8-15-9-11-17(25(15)21(16)28)19(26)23-12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,22H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17-,18-/m0/s1
InChIKeyQWLIXQAEMNLCQR-XSLAGTTESA-N
MW386.50 g/mol
LogP0.92
Rot. Bonds6

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

(3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11474659) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11474659
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIInChI=1S/C21H30N4O3/c1-13(2)18(22)20(27)24-16-10-8-15-9-11-17(25(15)21(16)28)19(26)23-12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,22H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17-,18-/m0/s1
InChIKeyQWLIXQAEMNLCQR-XSLAGTTESA-N
XLogP0.92
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11474659) is (3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is CC(C)[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-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is QWLIXQAEMNLCQR-XSLAGTTESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13(2)18(22)20(27)24-16-10-8-15-9-11-17(25(15)21(16)28)19(26)23-12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,22H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 0.92, 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-amino-3-methylbutanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11474659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).