(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride

C70H83ClN12O9 — CID 87971178

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride (PubChem CID 87971178) has the molecular formula C70H83ClN12O9 and a molecular weight of 1271.96 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride
• PubChem CID: 87971178
• Molecular Formula: C70H83ClN12O9
• Molecular Weight: 1271.96 g/mol
• Exact Mass: 1270.61
• IUPAC Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)C(O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)C(O)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)C(O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C70H82N12O9.ClH/c71-34-10-7-31-68(74,62(86)58(83)37-46-40-77-55-16-4-1-13-52(46)55)65(89)80-49-25-19-43(20-26-49)61(44-21-27-50(28-22-44)81-66(90)69(75,32-8-11-35-72)63(87)59(84)38-47-41-78-56-17-5-2-14-53(47)56)45-23-29-51(30-24-45)82-67(91)70(76,33-9-12-36-73)64(88)60(85)39-48-42-79-57-18-6-3-15-54(48)57;/h1-6,13-30,40-42,58-61,77-79,83-85H,7-12,31-39,71-76H2,(H,80,89)(H,81,90)(H,82,91);1H/t58?,59?,60?,61?,68-,69-,70-;/m0./s1
• InChIKey: UUHQPPKGYXNOMP-CUWFYVAMSA-N
• XLogP: 6.55
• TPSA: 402.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride (CID 87971178) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride.

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

The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride is Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)C(O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)C(O)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)C(O)Cc1c[nH]c2ccccc12.

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

The InChIKey is UUHQPPKGYXNOMP-CUWFYVAMSA-N. The full InChI is InChI=1S/C70H82N12O9.ClH/c71-34-10-7-31-68(74,62(86)58(83)37-46-40-77-55-16-4-1-13-52(46)55)65(89)80-49-25-19-43(20-26-49)61(44-21-27-50(28-22-44)81-66(90)69(75,32-8-11-35-72)63(87)59(84)38-47-41-78-56-17-5-2-14-53(47)56)45-23-29-51(30-24-45)82-67(91)70(76,33-9-12-36-73)64(88)60(85)39-48-42-79-57-18-6-3-15-54(48)57;/h1-6,13-30,40-42,58-61,77-79,83-85H,7-12,31-39,71-76H2,(H,80,89)(H,81,90)(H,82,91);1H/t58?,59?,60?,61?,68-,69-,70-;/m0./s1.

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

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride has a molecular weight of 1271.96 g/mol, XLogP of 6.55, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride is sourced from PubChem (CID 87971178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).