N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

C34H43N3O4S — CID 133247285

IUPACN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C34H43N3O4S/c1-25(2)29-18-20-31(21-19-29)37(42(4,40)41)24-33(38)36(23-28-16-14-26(3)15-17-28)32(22-27-10-6-5-7-11-27)34(39)35-30-12-8-9-13-30/h5-7,10-11,14-21,25,30,32H,8-9,12-13,22-24H2,1-4H3,(H,35,39)
InChIKeyZPCRUYQNOMJEAY-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.58
Rot. Bonds12

About N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133247285) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133247285
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC NameN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C34H43N3O4S/c1-25(2)29-18-20-31(21-19-29)37(42(4,40)41)24-33(38)36(23-28-16-14-26(3)15-17-28)32(22-27-10-6-5-7-11-27)34(39)35-30-12-8-9-13-30/h5-7,10-11,14-21,25,30,32H,8-9,12-13,22-24H2,1-4H3,(H,35,39)
InChIKeyZPCRUYQNOMJEAY-UHFFFAOYSA-N
XLogP5.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125104677
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247343
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133176711
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520232
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247947
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261049
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572056
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081665
N-butyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258103
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 133247285) is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is ZPCRUYQNOMJEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-25(2)29-18-20-31(21-19-29)37(42(4,40)41)24-33(38)36(23-28-16-14-26(3)15-17-28)32(22-27-10-6-5-7-11-27)34(39)35-30-12-8-9-13-30/h5-7,10-11,14-21,25,30,32H,8-9,12-13,22-24H2,1-4H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 589.80 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133247285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).