N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

About N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 171361417) has the molecular formula C35H42ClN7O6S and a molecular weight of 724.28 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound Name	N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID	171361417
Molecular Formula	C35H42ClN7O6S
Molecular Weight	724.28 g/mol
Exact Mass	723.26
IUPAC Name	N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILES	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)c1nnc(C)n1-2
InChI	InChI=1S/C35H42ClN7O6S/c1-22-23(2)50-35-32(22)33(25-8-10-26(36)11-9-25)39-27(34-41-40-24(3)43(34)35)21-29(45)38-15-18-49-20-19-48-17-14-37-28(44)7-5-4-6-16-42-30(46)12-13-31(42)47/h8-13,27H,4-7,14-21H2,1-3H3,(H,37,44)(H,38,45)/t27-/m0/s1
InChIKey	SGQDAIFBYPRIDQ-MHZLTWQESA-N
XLogP	3.94
TPSA	157.11 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.28
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 171361417) is N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is SGQDAIFBYPRIDQ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H42ClN7O6S/c1-22-23(2)50-35-32(22)33(25-8-10-26(36)11-9-25)39-27(34-41-40-24(3)43(34)35)21-29(45)38-15-18-49-20-19-48-17-14-37-28(44)7-5-4-6-16-42-30(46)12-13-31(42)47/h8-13,27H,4-7,14-21H2,1-3H3,(H,37,44)(H,38,45)/t27-/m0/s1.

What are the key properties of N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 724.28 g/mol, XLogP of 3.94, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 171361417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).