N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide

C29H42N6O7 — CID 176958838

IUPACN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC(C)C)C2CCCCC2)no1
InChIInChI=1S/C29H42N6O7/c1-16(2)31-28(40)24(36)20(15-19-11-12-30-25(19)37)32-27(39)22-10-7-13-35(22)29(41)23(18-8-5-4-6-9-18)33-26(38)21-14-17(3)42-34-21/h14,16,18-20,22-23H,4-13,15H2,1-3H3,(H,30,37)(H,31,40)(H,32,39)(H,33,38)/t19-,20-,22-,23-/m0/s1
InChIKeyNKSFMNCILOEODP-SQOUVECCSA-N
MW586.69 g/mol
LogP0.76
Rot. Bonds11

About N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 176958838) has the molecular formula C29H42N6O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID176958838
Molecular FormulaC29H42N6O7
Molecular Weight586.69 g/mol
Exact Mass586.31
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC(C)C)C2CCCCC2)no1
InChIInChI=1S/C29H42N6O7/c1-16(2)31-28(40)24(36)20(15-19-11-12-30-25(19)37)32-27(39)22-10-7-13-35(22)29(41)23(18-8-5-4-6-9-18)33-26(38)21-14-17(3)42-34-21/h14,16,18-20,22-23H,4-13,15H2,1-3H3,(H,30,37)(H,31,40)(H,32,39)(H,33,38)/t19-,20-,22-,23-/m0/s1
InChIKeyNKSFMNCILOEODP-SQOUVECCSA-N
XLogP0.76
TPSA179.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane
CID 176958865
5-methyl-N-[2-oxo-2-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 167244133
N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 175840745
acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane
CID 176958829
N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 163948647
(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
CID 177280035
3-cyclopropyl-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166936446
ethyl (E,4S)-4-[[(2S,4R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 127049320
tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
CID 143101961
benzyl (2S)-2-[[(2S)-4-[2-(2-methoxyphenyl)ethylamino]-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 166177031

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 176958838) is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC(C)C)C2CCCCC2)no1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NKSFMNCILOEODP-SQOUVECCSA-N. The full InChI is InChI=1S/C29H42N6O7/c1-16(2)31-28(40)24(36)20(15-19-11-12-30-25(19)37)32-27(39)22-10-7-13-35(22)29(41)23(18-8-5-4-6-9-18)33-26(38)21-14-17(3)42-34-21/h14,16,18-20,22-23H,4-13,15H2,1-3H3,(H,30,37)(H,31,40)(H,32,39)(H,33,38)/t19-,20-,22-,23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 176958838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).