methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate

C33H37IN4O8S — CID 88895644

IUPACmethyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate
SMILESCC[C@@H]1CNC(=O)c2cc(NC(C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)I)c3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C33H37IN4O8S/c1-5-19-18-35-31(39)24-16-21(9-11-23(19)24)36-30(20-8-12-27(44-2)28(15-20)45-3)32(40)38-14-6-7-26(38)25-17-22(37-33(41)46-4)10-13-29(25)47(34,42)43/h8-13,15-17,19,26,30,36H,5-7,14,18H2,1-4H3,(H,35,39)(H,37,41)/t19-,26-,30?/m1/s1
InChIKeyNTPOTHLWBZOKJC-BBNXXPJNSA-N
MW776.65 g/mol
LogP5.76
Rot. Bonds10

About methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate (PubChem CID 88895644) has the molecular formula C33H37IN4O8S and a molecular weight of 776.65 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate
PubChem CID88895644
Molecular FormulaC33H37IN4O8S
Molecular Weight776.65 g/mol
Exact Mass776.14
IUPAC Namemethyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate
SMILESCC[C@@H]1CNC(=O)c2cc(NC(C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)I)c3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C33H37IN4O8S/c1-5-19-18-35-31(39)24-16-21(9-11-23(19)24)36-30(20-8-12-27(44-2)28(15-20)45-3)32(40)38-14-6-7-26(38)25-17-22(37-33(41)46-4)10-13-29(25)47(34,42)43/h8-13,15-17,19,26,30,36H,5-7,14,18H2,1-4H3,(H,35,39)(H,37,41)/t19-,26-,30?/m1/s1
InChIKeyNTPOTHLWBZOKJC-BBNXXPJNSA-N
XLogP5.76
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.65
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate (CID 88895644) is methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate is CC[C@@H]1CNC(=O)c2cc(NC(C(=O)N3CCC[C@@H]3c3cc(NC(=O)OC)ccc3S(=O)(=O)I)c3ccc(OC)c(OC)c3)ccc21.
What is the InChIKey of methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate?
The InChIKey is NTPOTHLWBZOKJC-BBNXXPJNSA-N. The full InChI is InChI=1S/C33H37IN4O8S/c1-5-19-18-35-31(39)24-16-21(9-11-23(19)24)36-30(20-8-12-27(44-2)28(15-20)45-3)32(40)38-14-6-7-26(38)25-17-22(37-33(41)46-4)10-13-29(25)47(34,42)43/h8-13,15-17,19,26,30,36H,5-7,14,18H2,1-4H3,(H,35,39)(H,37,41)/t19-,26-,30?/m1/s1.
What are the key properties of methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate?
methyl N-[3-[(2R)-1-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate has a molecular weight of 776.65 g/mol, XLogP of 5.76, 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-[2-(3,4-dimethoxyphenyl)-2-[[(4S)-4-ethyl-1-oxo-3,4-dihydro-2H-isoquinolin-7-yl]amino]acetyl]pyrrolidin-2-yl]-4-iodosulfonylphenyl]carbamate is sourced from PubChem (CID 88895644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).