N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C60H71BN10O8 — CID 140767431

IUPACN-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)c5cnccn5)OC4(C)C)cc3)CC2)c1
InChIInChI=1S/C60H71BN10O8/c1-9-63-57(76)54-68-67-53(46-34-45(38(4)5)50(72)35-51(46)73)71(54)44-19-20-49-42(33-44)24-30-69(49)27-21-39-22-28-70(29-23-39)58(77)41-15-17-43(18-16-41)60(8)59(6,7)78-61(79-60)52(31-37(2)3)66-55(74)47(32-40-13-11-10-12-14-40)65-56(75)48-36-62-25-26-64-48/h10-20,24-26,30,33-39,47,52,72-73H,9,21-23,27-29,31-32H2,1-8H3,(H,63,76)(H,65,75)(H,66,74)/t47-,52-,60?/m0/s1
InChIKeyQPXNULDEBDSHQP-KUKWBRTBSA-N
MW1071.10 g/mol
LogP8.55
Rot. Bonds19

About N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 140767431) has the molecular formula C60H71BN10O8 and a molecular weight of 1071.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID140767431
Molecular FormulaC60H71BN10O8
Molecular Weight1071.10 g/mol
Exact Mass1070.55
IUPAC NameN-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)c5cnccn5)OC4(C)C)cc3)CC2)c1
InChIInChI=1S/C60H71BN10O8/c1-9-63-57(76)54-68-67-53(46-34-45(38(4)5)50(72)35-51(46)73)71(54)44-19-20-49-42(33-44)24-30-69(49)27-21-39-22-28-70(29-23-39)58(77)41-15-17-43(18-16-41)60(8)59(6,7)78-61(79-60)52(31-37(2)3)66-55(74)47(32-40-13-11-10-12-14-40)65-56(75)48-36-62-25-26-64-48/h10-20,24-26,30,33-39,47,52,72-73H,9,21-23,27-29,31-32H2,1-8H3,(H,63,76)(H,65,75)(H,66,74)/t47-,52-,60?/m0/s1
InChIKeyQPXNULDEBDSHQP-KUKWBRTBSA-N
XLogP8.55
TPSA227.95 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.10
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 140767431) is N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)c3ccc(C4(C)OB([C@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)c5cnccn5)OC4(C)C)cc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is QPXNULDEBDSHQP-KUKWBRTBSA-N. The full InChI is InChI=1S/C60H71BN10O8/c1-9-63-57(76)54-68-67-53(46-34-45(38(4)5)50(72)35-51(46)73)71(54)44-19-20-49-42(33-44)24-30-69(49)27-21-39-22-28-70(29-23-39)58(77)41-15-17-43(18-16-41)60(8)59(6,7)78-61(79-60)52(31-37(2)3)66-55(74)47(32-40-13-11-10-12-14-40)65-56(75)48-36-62-25-26-64-48/h10-20,24-26,30,33-39,47,52,72-73H,9,21-23,27-29,31-32H2,1-8H3,(H,63,76)(H,65,75)(H,66,74)/t47-,52-,60?/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1071.10 g/mol, XLogP of 8.55, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 140767431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).