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

C70H79N15O6 — CID 87971268

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
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
InChIInChI=1S/C70H79N15O6/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)/t61-,62-,63-/m1/s1
InChIKeyHNFLQEYILFWMIE-PCIYNCTBSA-N
MW1226.50 g/mol
LogP8.95
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

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 (PubChem CID 87971268) has the molecular formula C70H79N15O6 and a molecular weight of 1226.50 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.

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
PubChem CID87971268
Molecular FormulaC70H79N15O6
Molecular Weight1226.50 g/mol
Exact Mass1225.63
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
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
InChIInChI=1S/C70H79N15O6/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)/t61-,62-,63-/m1/s1
InChIKeyHNFLQEYILFWMIE-PCIYNCTBSA-N
XLogP8.95
TPSA306.12 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.50
LogP ≤ 58.95
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 with MolForge

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Related Compounds

(2S)-N-[4-[1-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-3-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58533055
N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 154953591
2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
CID 154953692
Hydroxylethylamine scaffold 65
CID 6539330
N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide
CID 155513203
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 44205596
N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155529363
2-methyl-N-[(2S)-1-oxo-3,3-diphenyl-1-[4-(1H-pyrazol-4-yl)anilino]propan-2-yl]pyrazole-3-carboxamide
CID 168285708
4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide
CID 127041397
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 90453711
US20230286943, Example 7
CID 162362431
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,3-diphenylpyrazole-4-carboxamide
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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?
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 (CID 87971268) 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.
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?
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 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.
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?
The InChIKey is HNFLQEYILFWMIE-PCIYNCTBSA-N. The full InChI is InChI=1S/C70H79N15O6/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)/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?
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 has a molecular weight of 1226.50 g/mol, XLogP of 8.95, 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 is sourced from PubChem (CID 87971268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).