10-amino-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]decanoic acid

C29H37ClN6O3S — CID 169003648

About 10-amino-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]decanoic acid

10-amino-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]decanoic acid (PubChem CID 169003648) has the molecular formula C29H37ClN6O3S and a molecular weight of 585.17 g/mol. Its IUPAC name is 10-amino-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]decanoic acid.

Molecular Properties

• Compound Name: 10-amino-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]decanoic acid
• PubChem CID: 169003648
• Molecular Formula: C29H37ClN6O3S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.23
• IUPAC Name: 10-amino-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]decanoic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC(CCCCCCCCN)C(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C29H37ClN6O3S/c1-17-18(2)40-28-25(17)26(20-11-13-21(30)14-12-20)33-23(27-35-34-19(3)36(27)28)16-24(37)32-22(29(38)39)10-8-6-4-5-7-9-15-31/h11-14,22-23H,4-10,15-16,31H2,1-3H3,(H,32,37)(H,38,39)/t22?,23-/m0/s1
• InChIKey: VJTOAJFYAOKBCP-WCSIJFPASA-N
• XLogP: 5.45
• TPSA: 135.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-amino-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]decanoic acid?

The IUPAC name of 10-amino-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]decanoic acid (CID 169003648) is 10-amino-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]decanoic acid.

What is the SMILES notation for 10-amino-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]decanoic acid?

The canonical SMILES for 10-amino-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]decanoic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC(CCCCCCCCN)C(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 10-amino-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]decanoic acid?

The InChIKey is VJTOAJFYAOKBCP-WCSIJFPASA-N. The full InChI is InChI=1S/C29H37ClN6O3S/c1-17-18(2)40-28-25(17)26(20-11-13-21(30)14-12-20)33-23(27-35-34-19(3)36(27)28)16-24(37)32-22(29(38)39)10-8-6-4-5-7-9-15-31/h11-14,22-23H,4-10,15-16,31H2,1-3H3,(H,32,37)(H,38,39)/t22?,23-/m0/s1.

What are the key properties of 10-amino-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]decanoic acid?

10-amino-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]decanoic acid has a molecular weight of 585.17 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-amino-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]decanoic acid is sourced from PubChem (CID 169003648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).