tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate

C59H81Cl2N17O8 — CID 176578213

About tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate

tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate (PubChem CID 176578213) has the molecular formula C59H81Cl2N17O8 and a molecular weight of 1227.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate
• PubChem CID: 176578213
• Molecular Formula: C59H81Cl2N17O8
• Molecular Weight: 1227.31 g/mol
• Exact Mass: 1225.58
• IUPAC Name: tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(NC(=O)CN(CCn6ccnn6)C(=O)OC(C)(C)C)c(Cl)n5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C59H81Cl2N17O8/c1-57(2,3)85-55(83)69-59(17-24-75(25-18-59)52-44-13-19-62-51(44)63-40-64-52)54(82)68-45(42-7-9-43(60)10-8-42)16-21-71-31-33-74(34-32-71)49(80)39-73-29-27-72(28-30-73)37-41-14-22-76(23-15-41)53(81)47-12-11-46(50(61)67-47)66-48(79)38-77(56(84)86-58(4,5)6)35-36-78-26-20-65-70-78/h7-13,19-20,26,40-41,45H,14-18,21-25,27-39H2,1-6H3,(H,66,79)(H,68,82)(H,69,83)(H,62,63,64)/t45-/m0/s1
• InChIKey: JISOEFGZPMLJDL-GWHBCOKCSA-N
• XLogP: 5.55
• TPSA: 264.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.31
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate (CID 176578213) is tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(NC(=O)CN(CCn6ccnn6)C(=O)OC(C)(C)C)c(Cl)n5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate?

The InChIKey is JISOEFGZPMLJDL-GWHBCOKCSA-N. The full InChI is InChI=1S/C59H81Cl2N17O8/c1-57(2,3)85-55(83)69-59(17-24-75(25-18-59)52-44-13-19-62-51(44)63-40-64-52)54(82)68-45(42-7-9-43(60)10-8-42)16-21-71-31-33-74(34-32-71)49(80)39-73-29-27-72(28-30-73)37-41-14-22-76(23-15-41)53(81)47-12-11-46(50(61)67-47)66-48(79)38-77(56(84)86-58(4,5)6)35-36-78-26-20-65-70-78/h7-13,19-20,26,40-41,45H,14-18,21-25,27-39H2,1-6H3,(H,66,79)(H,68,82)(H,69,83)(H,62,63,64)/t45-/m0/s1.

What are the key properties of tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate?

tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate has a molecular weight of 1227.31 g/mol, XLogP of 5.55, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-chloro-6-[4-[[4-[2-[4-[(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]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[2-(triazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 176578213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).