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

C47H61N7O7 — CID 71140840

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

tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 71140840) has the molecular formula C47H61N7O7 and a molecular weight of 836.05 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 71140840
• Molecular Formula: C47H61N7O7
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.46
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CCc1cc(CCC[C@H](C)NC(=O)OCc2ccccc2)nc(-c2cc3cn(-c4ccc([C@H](C)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C47H61N7O7/c1-10-33-26-37(19-14-16-31(2)49-44(57)59-30-34-17-12-11-13-18-34)50-39(27-33)40-28-36-29-54(42(55)52-41(36)51-40)38-22-20-35(21-23-38)32(3)53(45(58)61-47(7,8)9)25-15-24-48-43(56)60-46(4,5)6/h11-13,17-18,20-23,26-29,31-32H,10,14-16,19,24-25,30H2,1-9H3,(H,48,56)(H,49,57)(H,51,52,55)/t31-,32-/m0/s1
• InChIKey: CWHNFWFTYRRYRD-ACHIHNKUSA-N
• XLogP: 9.19
• TPSA: 169.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	9.19
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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 71140840) is tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CCc1cc(CCC[C@H](C)NC(=O)OCc2ccccc2)nc(-c2cc3cn(-c4ccc([C@H](C)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is CWHNFWFTYRRYRD-ACHIHNKUSA-N. The full InChI is InChI=1S/C47H61N7O7/c1-10-33-26-37(19-14-16-31(2)49-44(57)59-30-34-17-12-11-13-18-34)50-39(27-33)40-28-36-29-54(42(55)52-41(36)51-40)38-22-20-35(21-23-38)32(3)53(45(58)61-47(7,8)9)25-15-24-48-43(56)60-46(4,5)6/h11-13,17-18,20-23,26-29,31-32H,10,14-16,19,24-25,30H2,1-9H3,(H,48,56)(H,49,57)(H,51,52,55)/t31-,32-/m0/s1.

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

tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 836.05 g/mol, XLogP of 9.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[6-[4-ethyl-6-[(4S)-4-(phenylmethoxycarbonylamino)pentyl]-2-pyridinyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 71140840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).