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

C19H26N4O3 — CID 11280887

IUPAC(3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C19H26N4O3/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24)/t12-,14+,15-,16-/m0/s1
InChIKeyHRYYDNAJRUXAJE-UKMLZYKCSA-N
MW358.44 g/mol
LogP0.29
Rot. Bonds5

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

(3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11280887) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11280887
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O
InChIInChI=1S/C19H26N4O3/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24)/t12-,14+,15-,16-/m0/s1
InChIKeyHRYYDNAJRUXAJE-UKMLZYKCSA-N
XLogP0.29
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 24754886
(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11280887) is (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-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)NCc3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is HRYYDNAJRUXAJE-UKMLZYKCSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24)/t12-,14+,15-,16-/m0/s1.
What are the key properties of (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aR)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11280887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).