tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

C48H58F3N7O7 — CID 90210585

About tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate

tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (PubChem CID 90210585) has the molecular formula C48H58F3N7O7 and a molecular weight of 902.03 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
• PubChem CID: 90210585
• Molecular Formula: C48H58F3N7O7
• Molecular Weight: 902.03 g/mol
• Exact Mass: 901.43
• IUPAC Name: tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
• SMILES: C/C(=N\CCCN(Cc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H58F3N7O7/c1-31(53-43(60)63-30-34-15-10-9-11-16-34)14-12-17-35-24-36(26-38(25-35)48(49,50)51)40-27-37-29-58(42(59)56-41(37)55-40)39-20-18-33(19-21-39)28-57(45(62)65-47(6,7)8)23-13-22-52-32(2)54-44(61)64-46(3,4)5/h9-11,15-16,18-21,24-27,29,31H,12-14,17,22-23,28,30H2,1-8H3,(H,53,60)(H,52,54,61)(H,55,56,59)/t31-/m0/s1
• InChIKey: URUDSNBINNIASK-HKBQPEDESA-N
• XLogP: 10.11
• TPSA: 169.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.03
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate (CID 90210585) is tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is C/C(=N\CCCN(Cc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)NC(=O)OCc5ccccc5)cc(C(F)(F)F)c4)[nH]c3nc2=O)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?

The InChIKey is URUDSNBINNIASK-HKBQPEDESA-N. The full InChI is InChI=1S/C48H58F3N7O7/c1-31(53-43(60)63-30-34-15-10-9-11-16-34)14-12-17-35-24-36(26-38(25-35)48(49,50)51)40-27-37-29-58(42(59)56-41(37)55-40)39-20-18-33(19-21-39)28-57(45(62)65-47(6,7)8)23-13-22-52-32(2)54-44(61)64-46(3,4)5/h9-11,15-16,18-21,24-27,29,31H,12-14,17,22-23,28,30H2,1-8H3,(H,53,60)(H,52,54,61)(H,55,56,59)/t31-/m0/s1.

What are the key properties of tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate?

tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate has a molecular weight of 902.03 g/mol, XLogP of 10.11, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]propyl]-N-[[4-[2-oxo-6-[3-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-5-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90210585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).