N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride

C64H71ClN12O9 — CID 87971603

IUPACN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCCC[C@@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C64H70N12O9.ClH/c65-28-4-1-7-52(74-62(83)55-34-40-31-46(77)22-25-49(40)71-55)59(80)68-43-16-10-37(11-17-43)58(38-12-18-44(19-13-38)69-60(81)53(8-2-5-29-66)75-63(84)56-35-41-32-47(78)23-26-50(41)72-56)39-14-20-45(21-15-39)70-61(82)54(9-3-6-30-67)76-64(85)57-36-42-33-48(79)24-27-51(42)73-57;/h10-27,31-36,52-54,58,71-73,77-79H,1-9,28-30,65-67H2,(H,68,80)(H,69,81)(H,70,82)(H,74,83)(H,75,84)(H,76,85);1H/t52-,53-,54-;/m1./s1
InChIKeyIQJWIEPYUQFDEU-MRGKIGBQSA-N
MW1187.80 g/mol
LogP8.45
Rot. Bonds27

About N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride (PubChem CID 87971603) has the molecular formula C64H71ClN12O9 and a molecular weight of 1187.80 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
PubChem CID87971603
Molecular FormulaC64H71ClN12O9
Molecular Weight1187.80 g/mol
Exact Mass1186.52
IUPAC NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCCC[C@@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C64H70N12O9.ClH/c65-28-4-1-7-52(74-62(83)55-34-40-31-46(77)22-25-49(40)71-55)59(80)68-43-16-10-37(11-17-43)58(38-12-18-44(19-13-38)69-60(81)53(8-2-5-29-66)75-63(84)56-35-41-32-47(78)23-26-50(41)72-56)39-14-20-45(21-15-39)70-61(82)54(9-3-6-30-67)76-64(85)57-36-42-33-48(79)24-27-51(42)73-57;/h10-27,31-36,52-54,58,71-73,77-79H,1-9,28-30,65-67H2,(H,68,80)(H,69,81)(H,70,82)(H,74,83)(H,75,84)(H,76,85);1H/t52-,53-,54-;/m1./s1
InChIKeyIQJWIEPYUQFDEU-MRGKIGBQSA-N
XLogP8.45
TPSA360.72 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.80
LogP ≤ 58.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride (CID 87971603) is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride is Cl.NCCCC[C@@H](NC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is IQJWIEPYUQFDEU-MRGKIGBQSA-N. The full InChI is InChI=1S/C64H70N12O9.ClH/c65-28-4-1-7-52(74-62(83)55-34-40-31-46(77)22-25-49(40)71-55)59(80)68-43-16-10-37(11-17-43)58(38-12-18-44(19-13-38)69-60(81)53(8-2-5-29-66)75-63(84)56-35-41-32-47(78)23-26-50(41)72-56)39-14-20-45(21-15-39)70-61(82)54(9-3-6-30-67)76-64(85)57-36-42-33-48(79)24-27-51(42)73-57;/h10-27,31-36,52-54,58,71-73,77-79H,1-9,28-30,65-67H2,(H,68,80)(H,69,81)(H,70,82)(H,74,83)(H,75,84)(H,76,85);1H/t52-,53-,54-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride?
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 1187.80 g/mol, XLogP of 8.45, 27 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 87971603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).