(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

C32H53N5O6 — CID 167254703

IUPAC(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
SMILESCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCC1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C32H53N5O6/c1-6-12-24(37(5)30(42)25(20-13-7-8-14-20)36-31(43)32(2,3)4)28(40)35-23(19-21-15-11-18-33-27(21)39)26(38)29(41)34-22-16-9-10-17-22/h20-25H,6-19H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/t21-,23-,24-,25+/m0/s1
InChIKeyNFROFUFNGFMAGE-BELIEFIBSA-N
MW603.81 g/mol
LogP2.36
Rot. Bonds13

About (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

(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 (PubChem CID 167254703) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167254703
Molecular FormulaC32H53N5O6
Molecular Weight603.81 g/mol
Exact Mass603.40
IUPAC Name(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
SMILESCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCC1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C32H53N5O6/c1-6-12-24(37(5)30(42)25(20-13-7-8-14-20)36-31(43)32(2,3)4)28(40)35-23(19-21-15-11-18-33-27(21)39)26(38)29(41)34-22-16-9-10-17-22/h20-25H,6-19H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/t21-,23-,24-,25+/m0/s1
InChIKeyNFROFUFNGFMAGE-BELIEFIBSA-N
XLogP2.36
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
CID 167254930
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
(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
(2S)-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]-N-[(2S)-4-[(3,3-difluorocyclobutyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
CID 167255018
N-[(2R)-1-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 167254931
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
N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]spiro[2.3]hexane-5-carboxamide
CID 167254905
(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
(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
(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
(3S)-N-cyclopropyl-3-(2,2-dimethylpropanoylamino)-2-oxohexanamide
CID 58973568
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCC1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1.
What is the InChIKey of (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?
The InChIKey is NFROFUFNGFMAGE-BELIEFIBSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-6-12-24(37(5)30(42)25(20-13-7-8-14-20)36-31(43)32(2,3)4)28(40)35-23(19-21-15-11-18-33-27(21)39)26(38)29(41)34-22-16-9-10-17-22/h20-25H,6-19H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/t21-,23-,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.81 g/mol, XLogP of 2.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167254703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).