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

C70H74ClF9N12O6 — CID 87971275

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

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride (PubChem CID 87971275) has the molecular formula C70H74ClF9N12O6 and a molecular weight of 1385.87 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
• PubChem CID: 87971275
• Molecular Formula: C70H74ClF9N12O6
• Molecular Weight: 1385.87 g/mol
• Exact Mass: 1384.54
• IUPAC Name: (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@@H](NC(=O)Cc1c[nH]c2ccc(C(F)(F)F)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1
• InChI: InChI=1S/C70H73F9N12O6.ClH/c71-68(72,73)46-16-25-55-52(34-46)43(37-83-55)31-61(92)89-58(7-1-4-28-80)65(95)86-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)87-66(96)59(8-2-5-29-81)90-62(93)32-44-38-84-56-26-17-47(35-53(44)56)69(74,75)76)42-14-23-51(24-15-42)88-67(97)60(9-3-6-30-82)91-63(94)33-45-39-85-57-27-18-48(36-54(45)57)70(77,78)79;/h10-27,34-39,58-60,64,83-85H,1-9,28-33,80-82H2,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94);1H/t58-,59-,60-;/m1./s1
• InChIKey: OQGRWGPDFVTUON-ZWIVYJQOSA-N
• XLogP: 12.17
• TPSA: 300.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.87
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride (CID 87971275) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride.

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

The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride is Cl.NCCCC[C@@H](NC(=O)Cc1c[nH]c2ccc(C(F)(F)F)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(C(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(C(F)(F)F)cc34)cc2)cc1.

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

The InChIKey is OQGRWGPDFVTUON-ZWIVYJQOSA-N. The full InChI is InChI=1S/C70H73F9N12O6.ClH/c71-68(72,73)46-16-25-55-52(34-46)43(37-83-55)31-61(92)89-58(7-1-4-28-80)65(95)86-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)87-66(96)59(8-2-5-29-81)90-62(93)32-44-38-84-56-26-17-47(35-53(44)56)69(74,75)76)42-14-23-51(24-15-42)88-67(97)60(9-3-6-30-82)91-63(94)33-45-39-85-57-27-18-48(36-54(45)57)70(77,78)79;/h10-27,34-39,58-60,64,83-85H,1-9,28-33,80-82H2,(H,86,95)(H,87,96)(H,88,97)(H,89,92)(H,90,93)(H,91,94);1H/t58-,59-,60-;/m1./s1.

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

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride has a molecular weight of 1385.87 g/mol, XLogP of 12.17, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride is sourced from PubChem (CID 87971275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).