2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid

C32H41ClN4O4S2 — CID 145434020

About 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid

2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid (PubChem CID 145434020) has the molecular formula C32H41ClN4O4S2 and a molecular weight of 645.29 g/mol. Its IUPAC name is 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid
• PubChem CID: 145434020
• Molecular Formula: C32H41ClN4O4S2
• Molecular Weight: 645.29 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid
• SMILES: Cc1cnccc1-c1cccc(C(C)N(CCCCC(=O)NCCOCCNSCC(=O)O)Sc2cccc(Cl)c2C)c1
• InChI: InChI=1S/C32H41ClN4O4S2/c1-23-21-34-14-13-28(23)27-9-6-8-26(20-27)25(3)37(43-30-11-7-10-29(33)24(30)2)17-5-4-12-31(38)35-15-18-41-19-16-36-42-22-32(39)40/h6-11,13-14,20-21,25,36H,4-5,12,15-19,22H2,1-3H3,(H,35,38)(H,39,40)
• InChIKey: CVAMBNLYCVGWGN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid?

The IUPAC name of 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid (CID 145434020) is 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid?

The canonical SMILES for 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid is Cc1cnccc1-c1cccc(C(C)N(CCCCC(=O)NCCOCCNSCC(=O)O)Sc2cccc(Cl)c2C)c1.

What is the InChIKey of 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid?

The InChIKey is CVAMBNLYCVGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O4S2/c1-23-21-34-14-13-28(23)27-9-6-8-26(20-27)25(3)37(43-30-11-7-10-29(33)24(30)2)17-5-4-12-31(38)35-15-18-41-19-16-36-42-22-32(39)40/h6-11,13-14,20-21,25,36H,4-5,12,15-19,22H2,1-3H3,(H,35,38)(H,39,40).

What are the key properties of 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid?

2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid has a molecular weight of 645.29 g/mol, XLogP of 6.71, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[5-[(3-chloro-2-methylphenyl)sulfanyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanoylamino]ethoxy]ethylamino]sulfanylacetic acid is sourced from PubChem (CID 145434020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).