N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C31H39N3O6S — CID 133204684

IUPACN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C31H39N3O6S/c1-5-6-19-32-31(36)28(21-24-13-8-7-9-14-24)33(22-25-15-12-16-26(20-25)39-2)30(35)23-34(41(4,37)38)27-17-10-11-18-29(27)40-3/h7-18,20,28H,5-6,19,21-23H2,1-4H3,(H,32,36)
InChIKeyPVYVHCVWHPKEGP-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.03
Rot. Bonds15

About N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133204684) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133204684
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC NameN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C31H39N3O6S/c1-5-6-19-32-31(36)28(21-24-13-8-7-9-14-24)33(22-25-15-12-16-26(20-25)39-2)30(35)23-34(41(4,37)38)27-17-10-11-18-29(27)40-3/h7-18,20,28H,5-6,19,21-23H2,1-4H3,(H,32,36)
InChIKeyPVYVHCVWHPKEGP-UHFFFAOYSA-N
XLogP4.03
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133204591
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581513
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201010
(2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100593867
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100708708
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510
(2R)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709060
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624833
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100691998
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258500

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133204684) is N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PVYVHCVWHPKEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-5-6-19-32-31(36)28(21-24-13-8-7-9-14-24)33(22-25-15-12-16-26(20-25)39-2)30(35)23-34(41(4,37)38)27-17-10-11-18-29(27)40-3/h7-18,20,28H,5-6,19,21-23H2,1-4H3,(H,32,36).
What are the key properties of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 4.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133204684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).