tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate

C49H65ClN10O10 — CID 176760838

About tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate (PubChem CID 176760838) has the molecular formula C49H65ClN10O10 and a molecular weight of 989.57 g/mol. Its IUPAC name is tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate
• PubChem CID: 176760838
• Molecular Formula: C49H65ClN10O10
• Molecular Weight: 989.57 g/mol
• Exact Mass: 988.46
• IUPAC Name: tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate
• SMILES: C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCN(CC[C@H](NC(=O)C3(NC(=O)OC(C)(C)C)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)C(=O)OC(C)(C)C)o2)C(=O)C1
• InChI: InChI=1S/C49H65ClN10O10/c1-8-39(62)59-26-27-60(40(63)31-59)41-16-14-35(68-41)13-15-38(61)51-22-29-67-30-28-58(46(66)70-48(5,6)7)23-18-37(33-9-11-34(50)12-10-33)55-44(64)49(56-45(65)69-47(2,3)4)19-24-57(25-20-49)43-36-17-21-52-42(36)53-32-54-43/h8-12,14,16-17,21,32,37H,1,13,15,18-20,22-31H2,2-7H3,(H,51,61)(H,55,64)(H,56,65)(H,52,53,54)/t37-/m0/s1
• InChIKey: MCALFZIJUJPPBB-QNGWXLTQSA-N
• XLogP: 5.68
• TPSA: 233.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate (CID 176760838) is tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCN(CC[C@H](NC(=O)C3(NC(=O)OC(C)(C)C)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)C(=O)OC(C)(C)C)o2)C(=O)C1.

What is the InChIKey of tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate?

The InChIKey is MCALFZIJUJPPBB-QNGWXLTQSA-N. The full InChI is InChI=1S/C49H65ClN10O10/c1-8-39(62)59-26-27-60(40(63)31-59)41-16-14-35(68-41)13-15-38(61)51-22-29-67-30-28-58(46(66)70-48(5,6)7)23-18-37(33-9-11-34(50)12-10-33)55-44(64)49(56-45(65)69-47(2,3)4)19-24-57(25-20-49)43-36-17-21-52-42(36)53-32-54-43/h8-12,14,16-17,21,32,37H,1,13,15,18-20,22-31H2,2-7H3,(H,51,61)(H,55,64)(H,56,65)(H,52,53,54)/t37-/m0/s1.

What are the key properties of tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate?

tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 989.57 g/mol, XLogP of 5.68, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(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]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176760838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).