(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide

C61H72F2N8O7S2 — CID 169183406

About (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide

(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 169183406) has the molecular formula C61H72F2N8O7S2 and a molecular weight of 1131.43 g/mol. Its IUPAC name is (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 169183406
• Molecular Formula: C61H72F2N8O7S2
• Molecular Weight: 1131.43 g/mol
• Exact Mass: 1130.49
• IUPAC Name: (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1cc(cc(C(F)F)c1)C[C@H](C(=S)NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N4CCC4)C1)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)C(=S)N1
• InChI: InChI=1S/C61H72F2N8O7S2/c1-8-70-45-19-18-37-32-43(45)47-48(52(77-7)49-41(51(47)70)16-11-23-64-49)60(2,3)34-78-59(76)42-17-12-26-71(66-56(42)80)58(75)44(30-35-28-39(37)31-40(29-35)53(62)63)55(79)65-54(73)50(36-14-9-10-15-36)67(6)57(74)38-21-27-68(33-38)46(72)20-22-61(4,5)69-24-13-25-69/h11,16,18-19,23,28-29,31-32,36,38,42,44,48,50,52-53H,8-10,12-15,17,21,24-27,30,33-34H2,1-7H3,(H,66,80)(H,65,73,79)/t38-,42+,44+,48?,50-,52-/m0/s1
• InChIKey: XKKKDPNIQLKRCW-ZZIQWPISSA-N
• XLogP: 8.72
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.43
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide (CID 169183406) is (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide is CCn1c2c3c4cc(ccc41)-c1cc(cc(C(F)F)c1)C[C@H](C(=S)NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N4CCC4)C1)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C3[C@H](OC)c3ncccc3-2)C(=S)N1.

What is the InChIKey of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is XKKKDPNIQLKRCW-ZZIQWPISSA-N. The full InChI is InChI=1S/C61H72F2N8O7S2/c1-8-70-45-19-18-37-32-43(45)47-48(52(77-7)49-41(51(47)70)16-11-23-64-49)60(2,3)34-78-59(76)42-17-12-26-71(66-56(42)80)58(75)44(30-35-28-39(37)31-40(29-35)53(62)63)55(79)65-54(73)50(36-14-9-10-15-36)67(6)57(74)38-21-27-68(33-38)46(72)20-22-61(4,5)69-24-13-25-69/h11,16,18-19,23,28-29,31-32,36,38,42,44,48,50,52-53H,8-10,12-15,17,21,24-27,30,33-34H2,1-7H3,(H,66,80)(H,65,73,79)/t38-,42+,44+,48?,50-,52-/m0/s1.

What are the key properties of (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide?

(3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 1131.43 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(1S)-1-cyclopentyl-2-[[(3S,23S,29S)-7-(difluoromethyl)-35-ethyl-23-methoxy-25,25-dimethyl-2,28-dioxo-34-sulfanylidene-27-oxa-1,21,33,35-tetrazaheptacyclo[27.3.2.15,9.110,14.113,16.015,24.017,22]heptatriaconta-5(37),6,8,10(36),11,13,15,17(22),18,20-decaene-3-carbothioyl]amino]-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169183406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).