(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide

C62H85N11O7S — CID 178176837

About (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide

(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide (PubChem CID 178176837) has the molecular formula C62H85N11O7S and a molecular weight of 1128.50 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide
• PubChem CID: 178176837
• Molecular Formula: C62H85N11O7S
• Molecular Weight: 1128.50 g/mol
• Exact Mass: 1127.64
• IUPAC Name: (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cc(N3CCN(C4COC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1N[C@H](CC(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C62H85N11O7S/c1-9-72-50-13-12-39-24-44(50)46(56(72)45-25-42(29-63-53(45)37(4)78-8)68-18-20-69(21-19-68)43-30-79-31-43)28-61(5,6)35-80-52(74)27-47-40-22-41(23-40)73(66-47)59(76)48(26-51-64-49(39)32-81-51)65-58(75)54(36(2)3)70-16-14-62(33-70)15-17-71(34-62)60(77)57-55(67(57)7)38-10-11-38/h12-13,24-25,29,32,36-38,40-41,43,47-48,54-55,57,66H,9-11,14-23,26-28,30-31,33-35H2,1-8H3,(H,65,75)/t37-,40?,41?,47+,48-,54-,55+,57+,62-,67?/m0/s1
• InChIKey: WQWPHOSSTMVROQ-OHCZEUDISA-N
• XLogP: 6.15
• TPSA: 169.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide (CID 178176837) is (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide is CCn1c(-c2cc(N3CCN(C4COC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4C)C3)C1)C(=O)N1N[C@H](CC(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide?

The InChIKey is WQWPHOSSTMVROQ-OHCZEUDISA-N. The full InChI is InChI=1S/C62H85N11O7S/c1-9-72-50-13-12-39-24-44(50)46(56(72)45-25-42(29-63-53(45)37(4)78-8)68-18-20-69(21-19-68)43-30-79-31-43)28-61(5,6)35-80-52(74)27-47-40-22-41(23-40)73(66-47)59(76)48(26-51-64-49(39)32-81-51)65-58(75)54(36(2)3)70-16-14-62(33-70)15-17-71(34-62)60(77)57-55(67(57)7)38-10-11-38/h12-13,24-25,29,32,36-38,40-41,43,47-48,54-55,57,66H,9-11,14-23,26-28,30-31,33-35H2,1-8H3,(H,65,75)/t37-,40?,41?,47+,48-,54-,55+,57+,62-,67?/m0/s1.

What are the key properties of (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide?

(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide has a molecular weight of 1128.50 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(7S,13R)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-18,18-dimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,30-tetrazahexacyclo[18.5.2.12,5.19,13.110,12.023,27]triaconta-1(26),2,5(30),20,23(27),24-hexaen-7-yl]-3-methylbutanamide is sourced from PubChem (CID 178176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).