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

C18H32N4O3 — CID 11405481

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)[C@H](C)N)C(=O)N21
InChIInChI=1S/C18H32N4O3/c1-4-12(5-2)10-20-17(24)15-9-7-13-6-8-14(18(25)22(13)15)21-16(23)11(3)19/h11-15H,4-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,13-,14-,15-/m0/s1
InChIKeyOALPHUVDLTWJFW-MXAVVETBSA-N
MW352.48 g/mol
LogP0.52
Rot. Bonds7

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

(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11405481) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-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-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11405481
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESCCC(CC)CNC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)[C@H](C)N)C(=O)N21
InChIInChI=1S/C18H32N4O3/c1-4-12(5-2)10-20-17(24)15-9-7-13-6-8-14(18(25)22(13)15)21-16(23)11(3)19/h11-15H,4-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,13-,14-,15-/m0/s1
InChIKeyOALPHUVDLTWJFW-MXAVVETBSA-N
XLogP0.52
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-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-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11405481) is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is CCC(CC)CNC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)[C@H](C)N)C(=O)N21.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is OALPHUVDLTWJFW-MXAVVETBSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-4-12(5-2)10-20-17(24)15-9-7-13-6-8-14(18(25)22(13)15)21-16(23)11(3)19/h11-15H,4-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,13-,14-,15-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 0.52, 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-aminopropanoyl]amino]-N-(2-ethylbutyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).