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

C19H25ClN4O3 — CID 11246352

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-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)NCc3cccc(Cl)c3)N2C1=O
InChIInChI=1S/C19H25ClN4O3/c1-11(21)17(25)23-15-7-5-14-6-8-16(24(14)19(15)27)18(26)22-10-12-3-2-4-13(20)9-12/h2-4,9,11,14-16H,5-8,10,21H2,1H3,(H,22,26)(H,23,25)/t11-,14-,15-,16-/m0/s1
InChIKeyABAMVJVQRBEWNJ-DDWPSWQVSA-N
MW392.89 g/mol
LogP0.94
Rot. Bonds5

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

(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 11246352) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID11246352
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-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)NCc3cccc(Cl)c3)N2C1=O
InChIInChI=1S/C19H25ClN4O3/c1-11(21)17(25)23-15-7-5-14-6-8-16(24(14)19(15)27)18(26)22-10-12-3-2-4-13(20)9-12/h2-4,9,11,14-16H,5-8,10,21H2,1H3,(H,22,26)(H,23,25)/t11-,14-,15-,16-/m0/s1
InChIKeyABAMVJVQRBEWNJ-DDWPSWQVSA-N
XLogP0.94
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11451372
(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 143082880
methyl 3-[[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
CID 130291000
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[[(2S)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837381
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 66993255
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CID 70900699
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 163541481
[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66993660
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-(3-methylbut-2-enoylamino)phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291072

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 11246352) is (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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)NCc3cccc(Cl)c3)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is ABAMVJVQRBEWNJ-DDWPSWQVSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-11(21)17(25)23-15-7-5-14-6-8-16(24(14)19(15)27)18(26)22-10-12-3-2-4-13(20)9-12/h2-4,9,11,14-16H,5-8,10,21H2,1H3,(H,22,26)(H,23,25)/t11-,14-,15-,16-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 0.94, 5 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-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 11246352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).