(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride

C70H83ClN12O9 — CID 87971101

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride (PubChem CID 87971101) has the molecular formula C70H83ClN12O9 and a molecular weight of 1271.96 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
• PubChem CID: 87971101
• Molecular Formula: C70H83ClN12O9
• Molecular Weight: 1271.96 g/mol
• Exact Mass: 1270.61
• IUPAC Name: (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
• SMILES: COc1ccc2[nH]cc(CC(=O)N[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.Cl
• InChI: InChI=1S/C70H82N12O9.ClH/c1-89-52-25-28-58-55(37-52)46(40-74-58)34-64(83)80-61(10-4-7-31-71)68(86)77-49-19-13-43(14-20-49)67(44-15-21-50(22-16-44)78-69(87)62(11-5-8-32-72)81-65(84)35-47-41-75-59-29-26-53(90-2)38-56(47)59)45-17-23-51(24-18-45)79-70(88)63(12-6-9-33-73)82-66(85)36-48-42-76-60-30-27-54(91-3)39-57(48)60;/h13-30,37-42,61-63,67,74-76H,4-12,31-36,71-73H2,1-3H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);1H/t61-,62-,63-;/m0./s1
• InChIKey: AQVXEDWSKWJCLE-QDNNWCLDSA-N
• XLogP: 9.14
• TPSA: 327.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.96
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride (CID 87971101) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride.

What is the SMILES notation for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The canonical SMILES for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride is COc1ccc2[nH]cc(CC(=O)N[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc5c[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.Cl.

What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The InChIKey is AQVXEDWSKWJCLE-QDNNWCLDSA-N. The full InChI is InChI=1S/C70H82N12O9.ClH/c1-89-52-25-28-58-55(37-52)46(40-74-58)34-64(83)80-61(10-4-7-31-71)68(86)77-49-19-13-43(14-20-49)67(44-15-21-50(22-16-44)78-69(87)62(11-5-8-32-72)81-65(84)35-47-41-75-59-29-26-53(90-2)38-56(47)59)45-17-23-51(24-18-45)79-70(88)63(12-6-9-33-73)82-66(85)36-48-42-76-60-30-27-54(91-3)39-57(48)60;/h13-30,37-42,61-63,67,74-76H,4-12,31-36,71-73H2,1-3H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);1H/t61-,62-,63-;/m0./s1.

What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride has a molecular weight of 1271.96 g/mol, XLogP of 9.14, 33 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride is sourced from PubChem (CID 87971101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).