(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

C31H51F2N5O6 — CID 167255018

IUPAC(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
SMILESCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC(F)(F)C1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C31H51F2N5O6/c1-6-10-22(38(5)28(43)23(18-11-7-8-12-18)37-29(44)30(2,3)4)26(41)36-21(15-19-13-9-14-34-25(19)40)24(39)27(42)35-20-16-31(32,33)17-20/h18-24,39H,6-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)/t19-,21-,22-,23+,24?/m0/s1
InChIKeyKZNWGUJRHQQYLW-XKSKNYSRSA-N
MW627.77 g/mol
LogP2.01
Rot. Bonds13

About (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

(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 (PubChem CID 167255018) has the molecular formula C31H51F2N5O6 and a molecular weight of 627.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167255018
Molecular FormulaC31H51F2N5O6
Molecular Weight627.77 g/mol
Exact Mass627.38
IUPAC Name(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
SMILESCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC(F)(F)C1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C31H51F2N5O6/c1-6-10-22(38(5)28(43)23(18-11-7-8-12-18)37-29(44)30(2,3)4)26(41)36-21(15-19-13-9-14-34-25(19)40)24(39)27(42)35-20-16-31(32,33)17-20/h18-24,39H,6-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)/t19-,21-,22-,23+,24?/m0/s1
InChIKeyKZNWGUJRHQQYLW-XKSKNYSRSA-N
XLogP2.01
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162695388
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
(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)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 175380256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)C(=O)NC1CC(F)(F)C1)N(C)C(=O)[C@H](NC(=O)C(C)(C)C)C1CCCC1.
What is the InChIKey of (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?
The InChIKey is KZNWGUJRHQQYLW-XKSKNYSRSA-N. The full InChI is InChI=1S/C31H51F2N5O6/c1-6-10-22(38(5)28(43)23(18-11-7-8-12-18)37-29(44)30(2,3)4)26(41)36-21(15-19-13-9-14-34-25(19)40)24(39)27(42)35-20-16-31(32,33)17-20/h18-24,39H,6-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,37,44)/t19-,21-,22-,23+,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.77 g/mol, XLogP of 2.01, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167255018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).