methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate

C34H42N4O6S — CID 90768919

IUPACmethyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)C(C)C
InChIInChI=1S/C34H42N4O6S/c1-23(2)31(33(41)44-5)36-32(40)26-14-15-29-24(20-26)16-18-38(29)19-17-34(3,4)35-22-30(39)25-10-9-11-27(21-25)37-45(42,43)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,17,19,22H2,1-5H3,(H,36,40)/t30-,31-/m0/s1
InChIKeyCKBCQVKPIDXPOA-CONSDPRKSA-N
MW634.80 g/mol
LogP4.86
Rot. Bonds14

About methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 90768919) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID90768919
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Namemethyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)C(C)C
InChIInChI=1S/C34H42N4O6S/c1-23(2)31(33(41)44-5)36-32(40)26-14-15-29-24(20-26)16-18-38(29)19-17-34(3,4)35-22-30(39)25-10-9-11-27(21-25)37-45(42,43)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,17,19,22H2,1-5H3,(H,36,40)/t30-,31-/m0/s1
InChIKeyCKBCQVKPIDXPOA-CONSDPRKSA-N
XLogP4.86
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate (CID 90768919) is methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is CKBCQVKPIDXPOA-CONSDPRKSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-23(2)31(33(41)44-5)36-32(40)26-14-15-29-24(20-26)16-18-38(29)19-17-34(3,4)35-22-30(39)25-10-9-11-27(21-25)37-45(42,43)28-12-7-6-8-13-28/h6-16,18,20-21,23,30-31,35,37,39H,17,19,22H2,1-5H3,(H,36,40)/t30-,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 634.80 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 90768919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).