N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide

C40H45ClN8O5S — CID 167048783

About N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide

N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide (PubChem CID 167048783) has the molecular formula C40H45ClN8O5S and a molecular weight of 785.37 g/mol. Its IUPAC name is N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide.

Molecular Properties

• Compound Name: N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide
• PubChem CID: 167048783
• Molecular Formula: C40H45ClN8O5S
• Molecular Weight: 785.37 g/mol
• Exact Mass: 784.29
• IUPAC Name: N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CNCCCCCCC(=O)Nc1cccc3c1CN(C(CCC=O)C(N)=O)C3=O)c1nnc(C)n1-2
• InChI: InChI=1S/C40H45ClN8O5S/c1-23-24(2)55-40-35(23)36(26-14-16-27(41)17-15-26)45-32(38-47-46-25(3)49(38)40)20-28(51)21-43-18-7-5-4-6-13-34(52)44-31-11-8-10-29-30(31)22-48(39(29)54)33(37(42)53)12-9-19-50/h8,10-11,14-17,19,32-33,43H,4-7,9,12-13,18,20-22H2,1-3H3,(H2,42,53)(H,44,52)/t32-,33?/m0/s1
• InChIKey: HECPFPLPYYEQFD-JEFWXSHNSA-N
• XLogP: 5.73
• TPSA: 181.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.37
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide?

The IUPAC name of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide (CID 167048783) is N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide.

What is the SMILES notation for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide?

The canonical SMILES for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CNCCCCCCC(=O)Nc1cccc3c1CN(C(CCC=O)C(N)=O)C3=O)c1nnc(C)n1-2.

What is the InChIKey of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide?

The InChIKey is HECPFPLPYYEQFD-JEFWXSHNSA-N. The full InChI is InChI=1S/C40H45ClN8O5S/c1-23-24(2)55-40-35(23)36(26-14-16-27(41)17-15-26)45-32(38-47-46-25(3)49(38)40)20-28(51)21-43-18-7-5-4-6-13-34(52)44-31-11-8-10-29-30(31)22-48(39(29)54)33(37(42)53)12-9-19-50/h8,10-11,14-17,19,32-33,43H,4-7,9,12-13,18,20-22H2,1-3H3,(H2,42,53)(H,44,52)/t32-,33?/m0/s1.

What are the key properties of N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide?

N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide has a molecular weight of 785.37 g/mol, XLogP of 5.73, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-amino-1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-7-[[3-[(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]-2-oxopropyl]amino]heptanamide is sourced from PubChem (CID 167048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).