(2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C58H64N10O8 — CID 46880892

About (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 46880892) has the molecular formula C58H64N10O8 and a molecular weight of 1029.21 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• PubChem CID: 46880892
• Molecular Formula: C58H64N10O8
• Molecular Weight: 1029.21 g/mol
• Exact Mass: 1028.49
• IUPAC Name: (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccc(CNC(=O)CN3Cc4[nH]c5ccccc5c4C[C@@H](NC(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C3=O)cc2)C1=O
• InChI: InChI=1S/C58H64N10O8/c1-31-17-37(69)18-32(2)41(31)21-45(59)55(73)65-49-23-43-39-9-5-7-11-47(39)63-51(43)27-67(57(49)75)29-53(71)61-25-35-13-15-36(16-14-35)26-62-54(72)30-68-28-52-44(40-10-6-8-12-48(40)64-52)24-50(58(68)76)66-56(74)46(60)22-42-33(3)19-38(70)20-34(42)4/h5-20,45-46,49-50,63-64,69-70H,21-30,59-60H2,1-4H3,(H,61,71)(H,62,72)(H,65,73)(H,66,74)/t45-,46-,49+,50+/m0/s1
• InChIKey: SKAMLVAKVPPZCM-MYIKROSKSA-N
• XLogP: 3.81
• TPSA: 281.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.21
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 46880892) is (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccc(CNC(=O)CN3Cc4[nH]c5ccccc5c4C[C@@H](NC(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C3=O)cc2)C1=O.

What is the InChIKey of (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The InChIKey is SKAMLVAKVPPZCM-MYIKROSKSA-N. The full InChI is InChI=1S/C58H64N10O8/c1-31-17-37(69)18-32(2)41(31)21-45(59)55(73)65-49-23-43-39-9-5-7-11-47(39)63-51(43)27-67(57(49)75)29-53(71)61-25-35-13-15-36(16-14-35)26-62-54(72)30-68-28-52-44(40-10-6-8-12-48(40)64-52)24-50(58(68)76)66-56(74)46(60)22-42-33(3)19-38(70)20-34(42)4/h5-20,45-46,49-50,63-64,69-70H,21-30,59-60H2,1-4H3,(H,61,71)(H,62,72)(H,65,73)(H,66,74)/t45-,46-,49+,50+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

(2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 1029.21 g/mol, XLogP of 3.81, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 46880892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).