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

C73H80ClF9N12O9 — CID 87971515

IUPAC(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CC(=O)N[C@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)cc1.Cl
InChIInChI=1S/C73H79F9N12O9.ClH/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(80,81)82;/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97);1H/t61-,62-,63-;/m1./s1
InChIKeyUHCSIKMDENJRFM-CBHOWHQOSA-N
MW1475.95 g/mol
LogP12.74
Rot. Bonds33

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

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride (PubChem CID 87971515) has the molecular formula C73H80ClF9N12O9 and a molecular weight of 1475.95 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
PubChem CID87971515
Molecular FormulaC73H80ClF9N12O9
Molecular Weight1475.95 g/mol
Exact Mass1474.57
IUPAC Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CC(=O)N[C@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)cc1.Cl
InChIInChI=1S/C73H79F9N12O9.ClH/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(80,81)82;/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97);1H/t61-,62-,63-;/m1./s1
InChIKeyUHCSIKMDENJRFM-CBHOWHQOSA-N
XLogP12.74
TPSA327.72 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001475.95
LogP ≤ 512.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride?
The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride (CID 87971515) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-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-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride?
The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CC(=O)N[C@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2)cc1.Cl.
What is the InChIKey of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride?
The InChIKey is UHCSIKMDENJRFM-CBHOWHQOSA-N. The full InChI is InChI=1S/C73H79F9N12O9.ClH/c1-40-52(55-34-49(101-71(74,75)76)25-28-58(55)86-40)37-64(95)92-61(10-4-7-31-83)68(98)89-46-19-13-43(14-20-46)67(44-15-21-47(22-16-44)90-69(99)62(11-5-8-32-84)93-65(96)38-53-41(2)87-59-29-26-50(35-56(53)59)102-72(77,78)79)45-17-23-48(24-18-45)91-70(100)63(12-6-9-33-85)94-66(97)39-54-42(3)88-60-30-27-51(36-57(54)60)103-73(80,81)82;/h13-30,34-36,61-63,67,86-88H,4-12,31-33,37-39,83-85H2,1-3H3,(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97);1H/t61-,62-,63-;/m1./s1.
What are the key properties of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride?
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride has a molecular weight of 1475.95 g/mol, XLogP of 12.74, 33 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride is sourced from PubChem (CID 87971515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).