(2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

C61H83N11O5S — CID 167704138

About (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

(2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (PubChem CID 167704138) has the molecular formula C61H83N11O5S and a molecular weight of 1082.47 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• PubChem CID: 167704138
• Molecular Formula: C61H83N11O5S
• Molecular Weight: 1082.47 g/mol
• Exact Mass: 1081.63
• IUPAC Name: (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• SMILES: CCn1c(-c2cc(N3CCN4CCC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H83N11O5S/c1-6-71-49-18-17-40-27-43(49)45(55(71)44-28-42(31-62-51(44)37(2)3)68-26-25-67-21-9-13-41(67)32-68)30-60(4,5)36-77-59(76)46-14-10-22-72(66-46)57(74)47(29-50-63-48(40)33-78-50)64-56(73)54(39-11-7-8-12-39)69-23-19-61(34-69)20-24-70(35-61)58(75)53-52(65-53)38-15-16-38/h17-18,27-28,31,33,37-39,41,46-47,52-54,65-66H,6-16,19-26,29-30,32,34-36H2,1-5H3,(H,64,73)/t41-,46+,47+,52-,53-,54+,61+/m1/s1
• InChIKey: YVQUSGLMTQCKTB-FPZQKZOFSA-N
• XLogP: 7.14
• TPSA: 170.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.47
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The IUPAC name of (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (CID 167704138) is (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

What is the SMILES notation for (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The canonical SMILES for (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is CCn1c(-c2cc(N3CCN4CCC[C@@H]4C3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The InChIKey is YVQUSGLMTQCKTB-FPZQKZOFSA-N. The full InChI is InChI=1S/C61H83N11O5S/c1-6-71-49-18-17-40-27-43(49)45(55(71)44-28-42(31-62-51(44)37(2)3)68-26-25-67-21-9-13-41(67)32-68)30-60(4,5)36-77-59(76)46-14-10-22-72(66-46)57(74)47(29-50-63-48(40)33-78-50)64-56(73)54(39-11-7-8-12-39)69-23-19-61(34-69)20-24-70(35-61)58(75)53-52(65-53)38-15-16-38/h17-18,27-28,31,33,37-39,41,46-47,52-54,65-66H,6-16,19-26,29-30,32,34-36H2,1-5H3,(H,64,73)/t41-,46+,47+,52-,53-,54+,61+/m1/s1.

What are the key properties of (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

(2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide has a molecular weight of 1082.47 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-20-[5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-propan-2-yl-3-pyridinyl]-21-ethyl-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is sourced from PubChem (CID 167704138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).