N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O7S — CID 133153494

IUPACN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C32H41N3O7S/c1-7-23(2)33-32(37)28(19-24-12-9-8-10-13-24)34(21-25-14-11-15-27(18-25)40-3)31(36)22-35(43(6,38)39)26-16-17-29(41-4)30(20-26)42-5/h8-18,20,23,28H,7,19,21-22H2,1-6H3,(H,33,37)
InChIKeySKXVCVZNVSCESH-UHFFFAOYSA-N
MW611.76 g/mol
LogP4.03
Rot. Bonds15

About N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153494) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153494
Molecular FormulaC32H41N3O7S
Molecular Weight611.76 g/mol
Exact Mass611.27
IUPAC NameN-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C32H41N3O7S/c1-7-23(2)33-32(37)28(19-24-12-9-8-10-13-24)34(21-25-14-11-15-27(18-25)40-3)31(36)22-35(43(6,38)39)26-16-17-29(41-4)30(20-26)42-5/h8-18,20,23,28H,7,19,21-22H2,1-6H3,(H,33,37)
InChIKeySKXVCVZNVSCESH-UHFFFAOYSA-N
XLogP4.03
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100745172
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125094825
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101817
N-butan-2-yl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153535
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125107700
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109991
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125095677
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108928
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132734820
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125110658
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125073268
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125111502

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133153494) is N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is SKXVCVZNVSCESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-7-23(2)33-32(37)28(19-24-12-9-8-10-13-24)34(21-25-14-11-15-27(18-25)40-3)31(36)22-35(43(6,38)39)26-16-17-29(41-4)30(20-26)42-5/h8-18,20,23,28H,7,19,21-22H2,1-6H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 611.76 g/mol, XLogP of 4.03, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).