(2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

C52H68N8O7S — CID 166143940

About (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

(2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (PubChem CID 166143940) has the molecular formula C52H68N8O7S and a molecular weight of 949.23 g/mol. Its IUPAC name is (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• PubChem CID: 166143940
• Molecular Formula: C52H68N8O7S
• Molecular Weight: 949.23 g/mol
• Exact Mass: 948.49
• IUPAC Name: (2S)-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,3R)-3-methyloxirane-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@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4O[C@@H]4C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H68N8O7S/c1-7-59-41-17-16-34-24-36(41)37(45(59)35-14-10-20-53-43(35)31(2)65-6)26-51(4,5)30-66-50(64)38-15-11-21-60(56-38)48(62)39(25-42-54-40(34)27-68-42)55-47(61)44(33-12-8-9-13-33)57-22-18-52(28-57)19-23-58(29-52)49(63)46-32(3)67-46/h10,14,16-17,20,24,27,31-33,38-39,44,46,56H,7-9,11-13,15,18-19,21-23,25-26,28-30H2,1-6H3,(H,55,61)/t31-,32+,38-,39-,44-,46+,52-/m0/s1
• InChIKey: LLJSPZMDMVKVGH-ZFNFYGRISA-N
• XLogP: 6.47
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.23
LogP ≤ 5	6.47
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 (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The IUPAC name of (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (CID 166143940) is (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

What is the SMILES notation for (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The canonical SMILES for (2S)-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,3R)-3-methyloxirane-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@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4O[C@@H]4C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The InChIKey is LLJSPZMDMVKVGH-ZFNFYGRISA-N. The full InChI is InChI=1S/C52H68N8O7S/c1-7-59-41-17-16-34-24-36(41)37(45(59)35-14-10-20-53-43(35)31(2)65-6)26-51(4,5)30-66-50(64)38-15-11-21-60(56-38)48(62)39(25-42-54-40(34)27-68-42)55-47(61)44(33-12-8-9-13-33)57-22-18-52(28-57)19-23-58(29-52)49(63)46-32(3)67-46/h10,14,16-17,20,24,27,31-33,38-39,44,46,56H,7-9,11-13,15,18-19,21-23,25-26,28-30H2,1-6H3,(H,55,61)/t31-,32+,38-,39-,44-,46+,52-/m0/s1.

What are the key properties of (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

(2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide has a molecular weight of 949.23 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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,3R)-3-methyloxirane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is sourced from PubChem (CID 166143940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).