(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O6S — CID 125106052

IUPAC(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C32H41N3O6S/c1-23-16-17-29(41-6)27(18-23)35(42(7,38)39)22-30(36)34(21-25-14-11-15-26(19-25)40-5)28(31(37)33-32(2,3)4)20-24-12-9-8-10-13-24/h8-19,28H,20-22H2,1-7H3,(H,33,37)/t28-/m1/s1
InChIKeyZZWDZGSKRNWJDY-MUUNZHRXSA-N
MW595.76 g/mol
LogP4.33
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125106052) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125106052
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C32H41N3O6S/c1-23-16-17-29(41-6)27(18-23)35(42(7,38)39)22-30(36)34(21-25-14-11-15-26(19-25)40-5)28(31(37)33-32(2,3)4)20-24-12-9-8-10-13-24/h8-19,28H,20-22H2,1-7H3,(H,33,37)/t28-/m1/s1
InChIKeyZZWDZGSKRNWJDY-MUUNZHRXSA-N
XLogP4.33
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147213
N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197994
(2R)-N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125093327
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132624177
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627426
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146874
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125099450
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125110658
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147879
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111600
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125106050
(2R)-N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094366

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125106052) is (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ZZWDZGSKRNWJDY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-23-16-17-29(41-6)27(18-23)35(42(7,38)39)22-30(36)34(21-25-14-11-15-26(19-25)40-5)28(31(37)33-32(2,3)4)20-24-12-9-8-10-13-24/h8-19,28H,20-22H2,1-7H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 595.76 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).