N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide

C39H43Cl2N9O4S — CID 177375308

About N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide

N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide (PubChem CID 177375308) has the molecular formula C39H43Cl2N9O4S and a molecular weight of 804.80 g/mol. Its IUPAC name is N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide
• PubChem CID: 177375308
• Molecular Formula: C39H43Cl2N9O4S
• Molecular Weight: 804.80 g/mol
• Exact Mass: 803.25
• IUPAC Name: N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCCNC(=O)CN1CCOc3cc(N(CCC#N)C(=O)CCl)ccc31)c1nnc(C)n1-2
• InChI: InChI=1S/C39H43Cl2N9O4S/c1-24-25(2)55-39-36(24)37(27-8-10-28(41)11-9-27)45-30(38-47-46-26(3)50(38)39)21-33(51)43-15-5-4-6-16-44-34(52)23-48-18-19-54-32-20-29(12-13-31(32)48)49(17-7-14-42)35(53)22-40/h8-13,20,30H,4-7,15-19,21-23H2,1-3H3,(H,43,51)(H,44,52)/t30-/m1/s1
• InChIKey: IEXUFNUFUSSKQI-SSEXGKCCSA-N
• XLogP: 5.98
• TPSA: 157.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.80
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide?

The IUPAC name of N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide (CID 177375308) is N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide.

What is the SMILES notation for N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide?

The canonical SMILES for N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCCNC(=O)CN1CCOc3cc(N(CCC#N)C(=O)CCl)ccc31)c1nnc(C)n1-2.

What is the InChIKey of N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide?

The InChIKey is IEXUFNUFUSSKQI-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H43Cl2N9O4S/c1-24-25(2)55-39-36(24)37(27-8-10-28(41)11-9-27)45-30(38-47-46-26(3)50(38)39)21-33(51)43-15-5-4-6-16-44-34(52)23-48-18-19-54-32-20-29(12-13-31(32)48)49(17-7-14-42)35(53)22-40/h8-13,20,30H,4-7,15-19,21-23H2,1-3H3,(H,43,51)(H,44,52)/t30-/m1/s1.

What are the key properties of N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide?

N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide has a molecular weight of 804.80 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-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]acetamide is sourced from PubChem (CID 177375308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).