N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide

C51H56ClN9O7S — CID 167278523

About N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide

N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide (PubChem CID 167278523) has the molecular formula C51H56ClN9O7S and a molecular weight of 974.58 g/mol. Its IUPAC name is N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide
• PubChem CID: 167278523
• Molecular Formula: C51H56ClN9O7S
• Molecular Weight: 974.58 g/mol
• Exact Mass: 973.37
• IUPAC Name: N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide
• SMILES: CCC(C)NC(=O)c1nc(NCCOCCOCCOCCOc2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ccc1-c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C51H56ClN9O7S/c1-6-30(2)54-50(64)48-40(35-9-17-41-36(27-35)28-44(62)56-41)16-18-43(58-48)53-19-20-65-21-22-66-23-24-67-25-26-68-39-14-12-38(13-15-39)55-45(63)29-42-49-60-59-33(5)61(49)51-46(31(3)32(4)69-51)47(57-42)34-7-10-37(52)11-8-34/h7-18,27,30,42H,6,19-26,28-29H2,1-5H3,(H,53,58)(H,54,64)(H,55,63)(H,56,62)/t30?,42-/m0/s1
• InChIKey: XSIQQJXDIBDWRM-ABPCBSMNSA-N
• XLogP: 8.45
• TPSA: 192.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.58
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide (CID 167278523) is N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide is CCC(C)NC(=O)c1nc(NCCOCCOCCOCCOc2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ccc1-c1ccc2c(c1)CC(=O)N2.

What is the InChIKey of N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide?

The InChIKey is XSIQQJXDIBDWRM-ABPCBSMNSA-N. The full InChI is InChI=1S/C51H56ClN9O7S/c1-6-30(2)54-50(64)48-40(35-9-17-41-36(27-35)28-44(62)56-41)16-18-43(58-48)53-19-20-65-21-22-66-23-24-67-25-26-68-39-14-12-38(13-15-39)55-45(63)29-42-49-60-59-33(5)61(49)51-46(31(3)32(4)69-51)47(57-42)34-7-10-37(52)11-8-34/h7-18,27,30,42H,6,19-26,28-29H2,1-5H3,(H,53,58)(H,54,64)(H,55,63)(H,56,62)/t30?,42-/m0/s1.

What are the key properties of N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide?

N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide has a molecular weight of 974.58 g/mol, XLogP of 8.45, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-6-[2-[2-[2-[2-[4-[[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]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 167278523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).