(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C55H72N10O8S — CID 159933401

About (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 159933401) has the molecular formula C55H72N10O8S and a molecular weight of 1033.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 159933401
• Molecular Formula: C55H72N10O8S
• Molecular Weight: 1033.31 g/mol
• Exact Mass: 1032.53
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)CCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(C)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c3ccc(OC)cc3n2C)CC1)C1CCCCC1
• InChI: InChI=1S/C55H72N10O8S/c1-33-16-18-39(19-17-33)48-46-34(2)36(4)74-55(46)65-37(5)60-61-51(65)42(58-48)32-45(67)57-22-28-73-30-29-72-27-12-15-44(66)47-41-21-20-40(71-8)31-43(41)62(7)50(47)54(70)64-25-23-63(24-26-64)53(69)49(38-13-10-9-11-14-38)59-52(68)35(3)56-6/h16-21,31,35,38,42,49,56H,9-15,22-30,32H2,1-8H3,(H,57,67)(H,59,68)/t35-,42-,49-/m0/s1
• InChIKey: NZXTYYFODJKKQJ-YQHHZCJQSA-N
• XLogP: 6.11
• TPSA: 203.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.31
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 159933401) is (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)CCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(C)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is NZXTYYFODJKKQJ-YQHHZCJQSA-N. The full InChI is InChI=1S/C55H72N10O8S/c1-33-16-18-39(19-17-33)48-46-34(2)36(4)74-55(46)65-37(5)60-61-51(65)42(58-48)32-45(67)57-22-28-73-30-29-72-27-12-15-44(66)47-41-21-20-40(71-8)31-43(41)62(7)50(47)54(70)64-25-23-63(24-26-64)53(69)49(38-13-10-9-11-14-38)59-52(68)35(3)56-6/h16-21,31,35,38,42,49,56H,9-15,22-30,32H2,1-8H3,(H,57,67)(H,59,68)/t35-,42-,49-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1033.31 g/mol, XLogP of 6.11, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[4-[6-methoxy-1-methyl-3-[4-[2-[2-[[2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-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]butanoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 159933401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).