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

C18H24N4O3 — CID 143082880

IUPAC(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O
InChIInChI=1S/C18H24N4O3/c1-11(19)16(23)21-14-9-7-13-8-10-15(22(13)18(14)25)17(24)20-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,19H2,1H3,(H,20,24)(H,21,23)/t11-,13?,14-,15-/m0/s1
InChIKeyXZLVUDTWCKTORR-MANHKWKDSA-N
MW344.42 g/mol
LogP0.61
Rot. Bonds4

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

(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 143082880) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID143082880
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O
InChIInChI=1S/C18H24N4O3/c1-11(19)16(23)21-14-9-7-13-8-10-15(22(13)18(14)25)17(24)20-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,19H2,1H3,(H,20,24)(H,21,23)/t11-,13?,14-,15-/m0/s1
InChIKeyXZLVUDTWCKTORR-MANHKWKDSA-N
XLogP0.61
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-{[(2S,5R)-5-{[methyl(phenyl)amino]methyl}pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11573204
(2S)-1-{[(2S,5R)-5-[(phenylamino)methyl]pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11680960
SM-131
CID 44589292
1,2,3,3a-Tetrahydropyrrolo[1,2-a]quinoxalin-4(5h)-one
CID 3127917
N-(1-Benzyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
CID 562745
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)palmitamide
CID 25105697
example 8 [WO1999033801A1]
CID 57180216
2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-methylacetamide
CID 46880032
N-(1-butyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
CID 2954226
N-(2-oxo-1-propyl-2,3-dihydro-1H-indol-3-yl)acetamide
CID 4236752
Butabindide
CID 9817923

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 143082880) is (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is C[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O.
What is the InChIKey of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is XZLVUDTWCKTORR-MANHKWKDSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(19)16(23)21-14-9-7-13-8-10-15(22(13)18(14)25)17(24)20-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,19H2,1H3,(H,20,24)(H,21,23)/t11-,13?,14-,15-/m0/s1.
What are the key properties of (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(2S)-2-aminopropanoyl]amino]-5-oxo-N-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 143082880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).