N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide

C29H38N6O4 — CID 166980443

IUPACN-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide
SMILESCC1CC(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2Nc3ccccc3N2)N(C)O1
InChIInChI=1S/C29H38N6O4/c1-18-16-25(34(3)39-18)29(38)33-23(17-26(36)35-15-9-14-24(35)20-10-5-4-6-11-20)28(37)30-19(2)27-31-21-12-7-8-13-22(21)32-27/h4-8,10-13,18-19,23-25,27,31-32H,9,14-17H2,1-3H3,(H,30,37)(H,33,38)/t18?,19-,23-,24+,25?/m0/s1
InChIKeyCCHHJBJUZOFAAK-DEGACAEASA-N
MW534.66 g/mol
LogP2.62
Rot. Bonds8

About N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide

N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide (PubChem CID 166980443) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide
PubChem CID166980443
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC NameN-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide
SMILESCC1CC(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2Nc3ccccc3N2)N(C)O1
InChIInChI=1S/C29H38N6O4/c1-18-16-25(34(3)39-18)29(38)33-23(17-26(36)35-15-9-14-24(35)20-10-5-4-6-11-20)28(37)30-19(2)27-31-21-12-7-8-13-22(21)32-27/h4-8,10-13,18-19,23-25,27,31-32H,9,14-17H2,1-3H3,(H,30,37)(H,33,38)/t18?,19-,23-,24+,25?/m0/s1
InChIKeyCCHHJBJUZOFAAK-DEGACAEASA-N
XLogP2.62
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S)-1-[4-(2-fluorophenyl)imidazolidin-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
CID 155179524
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
CID 166980421
(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 138545190
N-[1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 155164606
N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
CID 166980358
N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
CID 155164631
N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 142558271
N-[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155164598
N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2R)-4-[5-[[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-phenylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-3-methylcyclobutane-1-carboxamide
CID 166980486
N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155164655
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide (CID 166980443) is N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide is CC1CC(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2Nc3ccccc3N2)N(C)O1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide?
The InChIKey is CCHHJBJUZOFAAK-DEGACAEASA-N. The full InChI is InChI=1S/C29H38N6O4/c1-18-16-25(34(3)39-18)29(38)33-23(17-26(36)35-15-9-14-24(35)20-10-5-4-6-11-20)28(37)30-19(2)27-31-21-12-7-8-13-22(21)32-27/h4-8,10-13,18-19,23-25,27,31-32H,9,14-17H2,1-3H3,(H,30,37)(H,33,38)/t18?,19-,23-,24+,25?/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide?
N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-2,5-dimethyl-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 166980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).