tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol

C47H68ClN7O7S — CID 167461633

About tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol

tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol (PubChem CID 167461633) has the molecular formula C47H68ClN7O7S and a molecular weight of 910.62 g/mol. Its IUPAC name is tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol.

Molecular Properties

• Compound Name: tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol
• PubChem CID: 167461633
• Molecular Formula: C47H68ClN7O7S
• Molecular Weight: 910.62 g/mol
• Exact Mass: 909.46
• IUPAC Name: tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol
• SMILES: C=C/C=C(\C=C/C)Sn1ccc(-c2cn([C@H]3CC[C@@H](CN(CCCN(CCc4ccccc4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)c3nc(Cl)ncc23)n1.CC(C)(O)O.CO
• InChI: InChI=1S/C43H56ClN7O4S.C3H8O2.CH4O/c1-9-15-34(16-10-2)56-51-26-22-37(47-51)36-30-50(38-35(36)28-45-39(44)46-38)33-20-19-32(27-33)29-49(41(53)55-43(6,7)8)24-14-23-48(40(52)54-42(3,4)5)25-21-31-17-12-11-13-18-31;1-3(2,4)5;1-2/h9-13,15-18,22,26,28,30,32-33H,1,14,19-21,23-25,27,29H2,2-8H3;4-5H,1-2H3;2H,1H3/b16-10-,34-15+;;/t32-,33+;;/m1../s1
• InChIKey: NLEGIOJYTCJCRW-LRLPLGBVSA-N
• XLogP: 9.85
• TPSA: 168.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.62
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol?

The IUPAC name of tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol (CID 167461633) is tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol.

What is the SMILES notation for tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol?

The canonical SMILES for tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol is C=C/C=C(\C=C/C)Sn1ccc(-c2cn([C@H]3CC[C@@H](CN(CCCN(CCc4ccccc4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)c3nc(Cl)ncc23)n1.CC(C)(O)O.CO.

What is the InChIKey of tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol?

The InChIKey is NLEGIOJYTCJCRW-LRLPLGBVSA-N. The full InChI is InChI=1S/C43H56ClN7O4S.C3H8O2.CH4O/c1-9-15-34(16-10-2)56-51-26-22-37(47-51)36-30-50(38-35(36)28-45-39(44)46-38)33-20-19-32(27-33)29-49(41(53)55-43(6,7)8)24-14-23-48(40(52)54-42(3,4)5)25-21-31-17-12-11-13-18-31;1-3(2,4)5;1-2/h9-13,15-18,22,26,28,30,32-33H,1,14,19-21,23-25,27,29H2,2-8H3;4-5H,1-2H3;2H,1H3/b16-10-,34-15+;;/t32-,33+;;/m1../s1.

What are the key properties of tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol?

tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol has a molecular weight of 910.62 g/mol, XLogP of 9.85, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1R,3S)-3-[2-chloro-5-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylpyrazol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;methanol;propane-2,2-diol is sourced from PubChem (CID 167461633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).