tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C71H93ClF3N11O9 — CID 176577127

IUPACtert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NCC(=O)c4cc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)ccc4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C71H93ClF3N11O9/c1-69(2,3)94-67(91)81-71(28-37-83(38-29-71)64-55-22-30-76-63(55)78-45-79-64)66(90)80-59(46-14-18-51(72)19-15-46)27-34-82-32-23-53(24-33-82)93-54-25-35-84(36-26-54)65(89)62(47-11-8-7-9-12-47)77-41-60(87)56-39-48(17-21-57(56)74)49-13-10-31-85(42-49)61(88)44-86(68(92)95-70(4,5)6)43-50-16-20-52(73)40-58(50)75/h14-22,30,39-40,45,47,49,53-54,59,62,77H,7-13,23-29,31-38,41-44H2,1-6H3,(H,80,90)(H,81,91)(H,76,78,79)/t49?,59-,62+/m0/s1
InChIKeyZIINKSVYJCKZFQ-UTHGVHNWSA-N
MW1337.04 g/mol
LogP11.18
Rot. Bonds21

About tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176577127) has the molecular formula C71H93ClF3N11O9 and a molecular weight of 1337.04 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID176577127
Molecular FormulaC71H93ClF3N11O9
Molecular Weight1337.04 g/mol
Exact Mass1335.68
IUPAC Nametert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NCC(=O)c4cc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)ccc4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C71H93ClF3N11O9/c1-69(2,3)94-67(91)81-71(28-37-83(38-29-71)64-55-22-30-76-63(55)78-45-79-64)66(90)80-59(46-14-18-51(72)19-15-46)27-34-82-32-23-53(24-33-82)93-54-25-35-84(36-26-54)65(89)62(47-11-8-7-9-12-47)77-41-60(87)56-39-48(17-21-57(56)74)49-13-10-31-85(42-49)61(88)44-86(68(92)95-70(4,5)6)43-50-16-20-52(73)40-58(50)75/h14-22,30,39-40,45,47,49,53-54,59,62,77H,7-13,23-29,31-38,41-44H2,1-6H3,(H,80,90)(H,81,91)(H,76,78,79)/t49?,59-,62+/m0/s1
InChIKeyZIINKSVYJCKZFQ-UTHGVHNWSA-N
XLogP11.18
TPSA223.97 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.04
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate with MolForge

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Related Compounds

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483394
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68759901
(S)-tert-butyl 2-(4-chlorophenyl)-3-(4-(5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68759903
tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761232
(S)-tert-butyl 5-((S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyri din-4-yl)piperazin-1-yl)ethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761234
tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68761477
(R)-tert-butyl 3-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo [2,3-b]pyridin-4-yl)piperazin-1-yl)-1-oxopropan-2-ylcarbamate
CID 68761478
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
CID 68761594
(R)-tert-Butyl 4-(4-chlorophenyl)-5-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-2-methyl-5-oxopentan-2-ylcarbamate
CID 68761596
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate
CID 68761599
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68762434
(S)-tert-Butyl 2-(4-chlorophenyl)-3-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68762435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176577127) is tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NCC(=O)c4cc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)ccc4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is ZIINKSVYJCKZFQ-UTHGVHNWSA-N. The full InChI is InChI=1S/C71H93ClF3N11O9/c1-69(2,3)94-67(91)81-71(28-37-83(38-29-71)64-55-22-30-76-63(55)78-45-79-64)66(90)80-59(46-14-18-51(72)19-15-46)27-34-82-32-23-53(24-33-82)93-54-25-35-84(36-26-54)65(89)62(47-11-8-7-9-12-47)77-41-60(87)56-39-48(17-21-57(56)74)49-13-10-31-85(42-49)61(88)44-86(68(92)95-70(4,5)6)43-50-16-20-52(73)40-58(50)75/h14-22,30,39-40,45,47,49,53-54,59,62,77H,7-13,23-29,31-38,41-44H2,1-6H3,(H,80,90)(H,81,91)(H,76,78,79)/t49?,59-,62+/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1337.04 g/mol, XLogP of 11.18, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[2-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]-4-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176577127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).