methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

About methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (PubChem CID 70953777) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
PubChem CID	70953777
Molecular Formula	C31H33N5O5S
Molecular Weight	587.70 g/mol
Exact Mass	587.22
IUPAC Name	methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
SMILES	COC(=O)Nc1ccc(S)c([C@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChI	InChI=1S/C31H33N5O5S/c1-39-25-10-6-19(16-26(25)40-2)28(34-20-7-9-22-18(15-20)12-13-33-29(22)32)30(37)36-14-4-5-24(36)23-17-21(8-11-27(23)42)35-31(38)41-3/h6-13,15-17,24,28,34,42H,4-5,14H2,1-3H3,(H2,32,33)(H,35,38)/t24-,28+/m1/s1
InChIKey	QCOHHZSNEBIVST-YWEHKCAJSA-N
XLogP	5.82
TPSA	128.04 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (CID 70953777) is methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is COC(=O)Nc1ccc(S)c([C@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

The InChIKey is QCOHHZSNEBIVST-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-39-25-10-6-19(16-26(25)40-2)28(34-20-7-9-22-18(15-20)12-13-33-29(22)32)30(37)36-14-4-5-24(36)23-17-21(8-11-27(23)42)35-31(38)41-3/h6-13,15-17,24,28,34,42H,4-5,14H2,1-3H3,(H2,32,33)(H,35,38)/t24-,28+/m1/s1.

What are the key properties of methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?

methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate has a molecular weight of 587.70 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is sourced from PubChem (CID 70953777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).