4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

C28H30N4O5S3 — CID 67486810

IUPAC4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCN(c1cccc2cc(C(=O)NCC3(SCc4ccccc4)CCN(C(=O)O)CC3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H30N4O5S3/c1-31(40(36,37)24-11-6-16-38-24)23-10-5-9-21-17-22(30-25(21)23)26(33)29-19-28(12-14-32(15-13-28)27(34)35)39-18-20-7-3-2-4-8-20/h2-11,16-17,30H,12-15,18-19H2,1H3,(H,29,33)(H,34,35)
InChIKeyMOCDCBMDLSAJFZ-UHFFFAOYSA-N
MW598.77 g/mol
LogP5.23
Rot. Bonds9

About 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid

4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 67486810) has the molecular formula C28H30N4O5S3 and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID67486810
Molecular FormulaC28H30N4O5S3
Molecular Weight598.77 g/mol
Exact Mass598.14
IUPAC Name4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCN(c1cccc2cc(C(=O)NCC3(SCc4ccccc4)CCN(C(=O)O)CC3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H30N4O5S3/c1-31(40(36,37)24-11-6-16-38-24)23-10-5-9-21-17-22(30-25(21)23)26(33)29-19-28(12-14-32(15-13-28)27(34)35)39-18-20-7-3-2-4-8-20/h2-11,16-17,30H,12-15,18-19H2,1H3,(H,29,33)(H,34,35)
InChIKeyMOCDCBMDLSAJFZ-UHFFFAOYSA-N
XLogP5.23
TPSA122.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid 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 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid (CID 67486810) is 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is CN(c1cccc2cc(C(=O)NCC3(SCc4ccccc4)CCN(C(=O)O)CC3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is MOCDCBMDLSAJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S3/c1-31(40(36,37)24-11-6-16-38-24)23-10-5-9-21-17-22(30-25(21)23)26(33)29-19-28(12-14-32(15-13-28)27(34)35)39-18-20-7-3-2-4-8-20/h2-11,16-17,30H,12-15,18-19H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid?
4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 598.77 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67486810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).