2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

C51H66N8O7S — CID 167212784

About 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (PubChem CID 167212784) has the molecular formula C51H66N8O7S and a molecular weight of 935.20 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• PubChem CID: 167212784
• Molecular Formula: C51H66N8O7S
• Molecular Weight: 935.20 g/mol
• Exact Mass: 934.48
• IUPAC Name: 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4CO4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H66N8O7S/c1-6-58-40-16-15-33-23-35(40)36(45(58)34-13-9-19-52-43(34)31(2)64-5)25-50(3,4)30-66-49(63)37-14-10-20-59(55-37)47(61)38(24-42-53-39(33)27-67-42)54-46(60)44(32-11-7-8-12-32)56-21-17-51(28-56)18-22-57(29-51)48(62)41-26-65-41/h9,13,15-16,19,23,27,31-32,37-38,41,44,55H,6-8,10-12,14,17-18,20-22,24-26,28-30H2,1-5H3,(H,54,60)/t31-,37-,38-,41+,44?,51-/m0/s1
• InChIKey: KBTKHJHAOPVDRU-LNQVKRNNSA-N
• XLogP: 6.08
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.20
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (CID 167212784) is 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C(C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4CO4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The InChIKey is KBTKHJHAOPVDRU-LNQVKRNNSA-N. The full InChI is InChI=1S/C51H66N8O7S/c1-6-58-40-16-15-33-23-35(40)36(45(58)34-13-9-19-52-43(34)31(2)64-5)25-50(3,4)30-66-49(63)37-14-10-20-59(55-37)47(61)38(24-42-53-39(33)27-67-42)54-46(60)44(32-11-7-8-12-32)56-21-17-51(28-56)18-22-57(29-51)48(62)41-26-65-41/h9,13,15-16,19,23,27,31-32,37-38,41,44,55H,6-8,10-12,14,17-18,20-22,24-26,28-30H2,1-5H3,(H,54,60)/t31-,37-,38-,41+,44?,51-/m0/s1.

What are the key properties of 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide has a molecular weight of 935.20 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-[(5S)-2-[(2R)-oxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is sourced from PubChem (CID 167212784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).