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

C70H80ClN15O6 — CID 87971267

IUPACN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N[C@H](CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)cc2)cnn1-c1ccccc1.Cl
InChIInChI=1S/C70H79N15O6.ClH/c1-46-58(43-74-83(46)55-19-7-4-8-20-55)65(86)80-61(25-13-16-40-71)68(89)77-52-34-28-49(29-35-52)64(50-30-36-53(37-31-50)78-69(90)62(26-14-17-41-72)81-66(87)59-44-75-84(47(59)2)56-21-9-5-10-22-56)51-32-38-54(39-33-51)79-70(91)63(27-15-18-42-73)82-67(88)60-45-76-85(48(60)3)57-23-11-6-12-24-57;/h4-12,19-24,28-39,43-45,61-64H,13-18,25-27,40-42,71-73H2,1-3H3,(H,77,89)(H,78,90)(H,79,91)(H,80,86)(H,81,87)(H,82,88);1H/t61-,62-,63-;/m1./s1
InChIKeyOLQWQBALAXIZFP-CBHOWHQOSA-N
MW1262.96 g/mol
LogP9.37
Rot. Bonds30

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

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride (PubChem CID 87971267) has the molecular formula C70H80ClN15O6 and a molecular weight of 1262.96 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
PubChem CID87971267
Molecular FormulaC70H80ClN15O6
Molecular Weight1262.96 g/mol
Exact Mass1261.61
IUPAC NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N[C@H](CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)cc2)cnn1-c1ccccc1.Cl
InChIInChI=1S/C70H79N15O6.ClH/c1-46-58(43-74-83(46)55-19-7-4-8-20-55)65(86)80-61(25-13-16-40-71)68(89)77-52-34-28-49(29-35-52)64(50-30-36-53(37-31-50)78-69(90)62(26-14-17-41-72)81-66(87)59-44-75-84(47(59)2)56-21-9-5-10-22-56)51-32-38-54(39-33-51)79-70(91)63(27-15-18-42-73)82-67(88)60-45-76-85(48(60)3)57-23-11-6-12-24-57;/h4-12,19-24,28-39,43-45,61-64H,13-18,25-27,40-42,71-73H2,1-3H3,(H,77,89)(H,78,90)(H,79,91)(H,80,86)(H,81,87)(H,82,88);1H/t61-,62-,63-;/m1./s1
InChIKeyOLQWQBALAXIZFP-CBHOWHQOSA-N
XLogP9.37
TPSA306.12 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.96
LogP ≤ 59.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-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-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride (CID 87971267) is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride is Cc1c(C(=O)N[C@H](CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)c3ccc(NC(=O)[C@@H](CCCCN)NC(=O)c4cnn(-c5ccccc5)c4C)cc3)cc2)cnn1-c1ccccc1.Cl.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is OLQWQBALAXIZFP-CBHOWHQOSA-N. The full InChI is InChI=1S/C70H79N15O6.ClH/c1-46-58(43-74-83(46)55-19-7-4-8-20-55)65(86)80-61(25-13-16-40-71)68(89)77-52-34-28-49(29-35-52)64(50-30-36-53(37-31-50)78-69(90)62(26-14-17-41-72)81-66(87)59-44-75-84(47(59)2)56-21-9-5-10-22-56)51-32-38-54(39-33-51)79-70(91)63(27-15-18-42-73)82-67(88)60-45-76-85(48(60)3)57-23-11-6-12-24-57;/h4-12,19-24,28-39,43-45,61-64H,13-18,25-27,40-42,71-73H2,1-3H3,(H,77,89)(H,78,90)(H,79,91)(H,80,86)(H,81,87)(H,82,88);1H/t61-,62-,63-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride?
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 1262.96 g/mol, XLogP of 9.37, 30 rotatable bonds, 9 hydrogen bond donors, and 15 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-methyl-1-phenylpyrazole-4-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 87971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).