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

C34H43N3O4S — CID 125104677

IUPAC(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C34H43N3O4S/c1-25(2)29-17-19-31(20-18-29)37(42(4,40)41)24-33(38)36(23-28-14-10-11-26(3)21-28)32(22-27-12-6-5-7-13-27)34(39)35-30-15-8-9-16-30/h5-7,10-14,17-21,25,30,32H,8-9,15-16,22-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyYJNBRGCPBBRCRI-JGCGQSQUSA-N
MW589.80 g/mol
LogP5.58
Rot. Bonds12

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

(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125104677) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125104677
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C34H43N3O4S/c1-25(2)29-17-19-31(20-18-29)37(42(4,40)41)24-33(38)36(23-28-14-10-11-26(3)21-28)32(22-27-12-6-5-7-13-27)34(39)35-30-15-8-9-16-30/h5-7,10-14,17-21,25,30,32H,8-9,15-16,22-24H2,1-4H3,(H,35,39)/t32-/m1/s1
InChIKeyYJNBRGCPBBRCRI-JGCGQSQUSA-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

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133247285
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520232
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100537751
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 100582210
(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583216
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100582679
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
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125087279

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 125104677) is (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is YJNBRGCPBBRCRI-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-25(2)29-17-19-31(20-18-29)37(42(4,40)41)24-33(38)36(23-28-14-10-11-26(3)21-28)32(22-27-12-6-5-7-13-27)34(39)35-30-15-8-9-16-30/h5-7,10-14,17-21,25,30,32H,8-9,15-16,22-24H2,1-4H3,(H,35,39)/t32-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(3-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 (2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125104677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).