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

C34H43N3O4S — CID 132633681

IUPACN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O4S/c1-24(2)29-15-17-31(18-16-29)37(42(40,41)32-19-13-25(3)14-20-32)23-33(38)36(22-28-10-8-9-26(4)21-28)27(5)34(39)35-30-11-6-7-12-30/h8-10,13-21,24,27,30H,6-7,11-12,22-23H2,1-5H3,(H,35,39)
InChIKeyLQKGBPMTFIHZKO-UHFFFAOYSA-N
MW589.80 g/mol
LogP6.10
Rot. Bonds11

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

N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 132633681) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID132633681
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC NameN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O4S/c1-24(2)29-15-17-31(18-16-29)37(42(40,41)32-19-13-25(3)14-20-32)23-33(38)36(22-28-10-8-9-26(4)21-28)27(5)34(39)35-30-11-6-7-12-30/h8-10,13-21,24,27,30H,6-7,11-12,22-23H2,1-5H3,(H,35,39)
InChIKeyLQKGBPMTFIHZKO-UHFFFAOYSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631207
N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132631136
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 100582210
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125063004
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 100508114
(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125058155
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125060113
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132640760
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055433
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125049614
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633685

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 132633681) is N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is LQKGBPMTFIHZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-24(2)29-15-17-31(18-16-29)37(42(40,41)32-19-13-25(3)14-20-32)23-33(38)36(22-28-10-8-9-26(4)21-28)27(5)34(39)35-30-11-6-7-12-30/h8-10,13-21,24,27,30H,6-7,11-12,22-23H2,1-5H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 589.80 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132633681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).