tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C62H79ClF2N10O8 — CID 176577590

IUPACtert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]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)c4cccc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)c4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C62H79ClF2N10O8/c1-60(2,3)82-58(79)70-62(24-33-72(34-25-62)55-50-18-26-66-54(50)67-40-68-55)57(78)69-52(41-12-15-46(63)16-13-41)23-30-71-28-19-48(20-29-71)81-49-21-31-73(32-22-49)56(77)43-10-7-9-42(35-43)44-11-8-27-74(37-44)53(76)39-75(59(80)83-61(4,5)6)38-45-14-17-47(64)36-51(45)65/h7,9-10,12-18,26,35-36,40,44,48-49,52H,8,11,19-25,27-34,37-39H2,1-6H3,(H,69,78)(H,70,79)(H,66,67,68)/t44?,52-/m0/s1
InChIKeyRSEOXJNXKIWOBY-YJDWDNIPSA-N
MW1165.82 g/mol
LogP9.93
Rot. Bonds16

About tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176577590) has the molecular formula C62H79ClF2N10O8 and a molecular weight of 1165.82 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID176577590
Molecular FormulaC62H79ClF2N10O8
Molecular Weight1165.82 g/mol
Exact Mass1164.57
IUPAC Nametert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]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)c4cccc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)c4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C62H79ClF2N10O8/c1-60(2,3)82-58(79)70-62(24-33-72(34-25-62)55-50-18-26-66-54(50)67-40-68-55)57(78)69-52(41-12-15-46(63)16-13-41)23-30-71-28-19-48(20-29-71)81-49-21-31-73(32-22-49)56(77)43-10-7-9-42(35-43)44-11-8-27-74(37-44)53(76)39-75(59(80)83-61(4,5)6)38-45-14-17-47(64)36-51(45)65/h7,9-10,12-18,26,35-36,40,44,48-49,52H,8,11,19-25,27-34,37-39H2,1-6H3,(H,69,78)(H,70,79)(H,66,67,68)/t44?,52-/m0/s1
InChIKeyRSEOXJNXKIWOBY-YJDWDNIPSA-N
XLogP9.93
TPSA194.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.82
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]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-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176577590) is tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]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)c4cccc(C5CCCN(C(=O)CN(Cc6ccc(F)cc6F)C(=O)OC(C)(C)C)C5)c4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is RSEOXJNXKIWOBY-YJDWDNIPSA-N. The full InChI is InChI=1S/C62H79ClF2N10O8/c1-60(2,3)82-58(79)70-62(24-33-72(34-25-62)55-50-18-26-66-54(50)67-40-68-55)57(78)69-52(41-12-15-46(63)16-13-41)23-30-71-28-19-48(20-29-71)81-49-21-31-73(32-22-49)56(77)43-10-7-9-42(35-43)44-11-8-27-74(37-44)53(76)39-75(59(80)83-61(4,5)6)38-45-14-17-47(64)36-51(45)65/h7,9-10,12-18,26,35-36,40,44,48-49,52H,8,11,19-25,27-34,37-39H2,1-6H3,(H,69,78)(H,70,79)(H,66,67,68)/t44?,52-/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1165.82 g/mol, XLogP of 9.93, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[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]oxypiperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176577590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).