(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

C21H32N4O3 — CID 15985682

IUPAC(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2n(c1=O)[C@H](C(=O)NCCC1CCCCC1)CC2
InChIInChI=1S/C21H32N4O3/c1-14(22-2)19(26)24-17-10-8-16-9-11-18(25(16)21(17)28)20(27)23-13-12-15-6-4-3-5-7-15/h8,10,14-15,18,22H,3-7,9,11-13H2,1-2H3,(H,23,27)(H,24,26)/t14-,18-/m0/s1
InChIKeyPOFQUMDARHAMGM-KSSFIOAISA-N
MW388.51 g/mol
LogP1.97
Rot. Bonds7

About (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 15985682) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID15985682
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2n(c1=O)[C@H](C(=O)NCCC1CCCCC1)CC2
InChIInChI=1S/C21H32N4O3/c1-14(22-2)19(26)24-17-10-8-16-9-11-18(25(16)21(17)28)20(27)23-13-12-15-6-4-3-5-7-15/h8,10,14-15,18,22H,3-7,9,11-13H2,1-2H3,(H,23,27)(H,24,26)/t14-,18-/m0/s1
InChIKeyPOFQUMDARHAMGM-KSSFIOAISA-N
XLogP1.97
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (CID 15985682) is (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is CN[C@@H](C)C(=O)Nc1ccc2n(c1=O)[C@H](C(=O)NCCC1CCCCC1)CC2.
What is the InChIKey of (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is POFQUMDARHAMGM-KSSFIOAISA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(22-2)19(26)24-17-10-8-16-9-11-18(25(16)21(17)28)20(27)23-13-12-15-6-4-3-5-7-15/h8,10,14-15,18,22H,3-7,9,11-13H2,1-2H3,(H,23,27)(H,24,26)/t14-,18-/m0/s1.
What are the key properties of (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 15985682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).