N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

C33H36ClN3O4S — CID 133231555

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H36ClN3O4S/c1-3-4-21-35-33(39)31(22-25-11-6-5-7-12-25)36(23-26-17-19-28(34)20-18-26)32(38)24-37(42(2,40)41)30-16-10-14-27-13-8-9-15-29(27)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39)
InChIKeyMGKZYXJBPTYWBV-UHFFFAOYSA-N
MW606.19 g/mol
LogP5.82
Rot. Bonds13

About N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133231555) has the molecular formula C33H36ClN3O4S and a molecular weight of 606.19 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID133231555
Molecular FormulaC33H36ClN3O4S
Molecular Weight606.19 g/mol
Exact Mass605.21
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H36ClN3O4S/c1-3-4-21-35-33(39)31(22-25-11-6-5-7-12-25)36(23-26-17-19-28(34)20-18-26)32(38)24-37(42(2,40)41)30-16-10-14-27-13-8-9-15-29(27)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39)
InChIKeyMGKZYXJBPTYWBV-UHFFFAOYSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.19
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152534
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132733603
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 100646517
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132634163
(2S)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581321
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582817
2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639613
(2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100658359
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639339
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674525

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (CID 133231555) is N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is MGKZYXJBPTYWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4S/c1-3-4-21-35-33(39)31(22-25-11-6-5-7-12-25)36(23-26-17-19-28(34)20-18-26)32(38)24-37(42(2,40)41)30-16-10-14-27-13-8-9-15-29(27)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 606.19 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).