methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

About methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (PubChem CID 163819084) has the molecular formula C31H35N4O8S+ and a molecular weight of 623.71 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
PubChem CID	163819084
Molecular Formula	C31H35N4O8S+
Molecular Weight	623.71 g/mol
Exact Mass	623.22
IUPAC Name	methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
SMILES	[CH2+]S(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)[C@@H](Nc1cc(C)cc(C(N)=O)c1)c1ccc(OC)c(OC)c1
InChI	InChI=1S/C31H34N4O8S/c1-18-13-20(29(32)36)15-22(14-18)33-28(19-8-10-25(41-2)26(16-19)42-3)30(37)35-12-6-7-24(35)23-17-21(34-31(38)43-4)9-11-27(23)44(5,39)40/h8-11,13-17,24,28,33H,5-7,12H2,1-4H3,(H2-,32,34,36,38)/p+1/t24-,28+/m1/s1
InChIKey	NTVUDLFTLYXFPG-YWEHKCAJSA-O
XLogP	4.37
TPSA	166.36 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (CID 163819084) is methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is [CH2+]S(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)[C@@H](Nc1cc(C)cc(C(N)=O)c1)c1ccc(OC)c(OC)c1.

What is the InChIKey of methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The InChIKey is NTVUDLFTLYXFPG-YWEHKCAJSA-O. The full InChI is InChI=1S/C31H34N4O8S/c1-18-13-20(29(32)36)15-22(14-18)33-28(19-8-10-25(41-2)26(16-19)42-3)30(37)35-12-6-7-24(35)23-17-21(34-31(38)43-4)9-11-27(23)44(5,39)40/h8-11,13-17,24,28,33H,5-7,12H2,1-4H3,(H2-,32,34,36,38)/p+1/t24-,28+/m1/s1.

What are the key properties of methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is sourced from PubChem (CID 163819084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).