(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide

C33H49N5O6 — CID 167254903

IUPAC(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H49N5O6/c1-5-12-24(36-30(42)26(22-15-10-7-11-16-22)38-32(44)33(2,3)4)29(41)37-25(19-23-17-18-34-28(23)40)27(39)31(43)35-20-21-13-8-6-9-14-21/h6,8-9,13-14,22-26H,5,7,10-12,15-20H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26+/m0/s1
InChIKeyXFVPQAOTIBPSID-ASDGIDEWSA-N
MW611.78 g/mol
LogP2.28
Rot. Bonds14

About (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide (PubChem CID 167254903) has the molecular formula C33H49N5O6 and a molecular weight of 611.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
PubChem CID167254903
Molecular FormulaC33H49N5O6
Molecular Weight611.78 g/mol
Exact Mass611.37
IUPAC Name(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H49N5O6/c1-5-12-24(36-30(42)26(22-15-10-7-11-16-22)38-32(44)33(2,3)4)29(41)37-25(19-23-17-18-34-28(23)40)27(39)31(43)35-20-21-13-8-6-9-14-21/h6,8-9,13-14,22-26H,5,7,10-12,15-20H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26+/m0/s1
InChIKeyXFVPQAOTIBPSID-ASDGIDEWSA-N
XLogP2.28
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide
CID 167255044
(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
CID 167254611
N-[(1R)-2-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-2,2-dimethylpropanamide
CID 167254916
(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 155515803
N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 166684830
(3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 156825599
N-[(1R)-2-[[(2S)-3-cyclobutyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-cyclopentyl-2-oxoethyl]-2,2-dimethylpropanamide
CID 167254617
benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate
CID 89275215
N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164731017
(2S)-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]pentanamide
CID 167254703
N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 146362665
(2S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-(3-phenylpropanoylamino)propanoyl]amino]pentanamide
CID 167254906

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide (CID 167254903) is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide is CCC[C@H](NC(=O)[C@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide?
The InChIKey is XFVPQAOTIBPSID-ASDGIDEWSA-N. The full InChI is InChI=1S/C33H49N5O6/c1-5-12-24(36-30(42)26(22-15-10-7-11-16-22)38-32(44)33(2,3)4)29(41)37-25(19-23-17-18-34-28(23)40)27(39)31(43)35-20-21-13-8-6-9-14-21/h6,8-9,13-14,22-26H,5,7,10-12,15-20H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t23-,24-,25-,26+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide?
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide has a molecular weight of 611.78 g/mol, XLogP of 2.28, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide is sourced from PubChem (CID 167254903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).