[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate

C60H80N8O8 — CID 166145437

About [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate

[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate (PubChem CID 166145437) has the molecular formula C60H80N8O8 and a molecular weight of 1041.35 g/mol. Its IUPAC name is [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate
• PubChem CID: 166145437
• Molecular Formula: C60H80N8O8
• Molecular Weight: 1041.35 g/mol
• Exact Mass: 1040.61
• IUPAC Name: [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)C)c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1
• InChI: InChI=1S/C60H80N8O8/c1-10-67-48-18-17-40-29-45(48)46(54(67)44-14-11-21-61-50(44)37(6)74-9)31-59(7,8)34-75-49(69)30-42-13-12-22-68(64-42)56(71)47(27-38-25-41(40)28-43(26-38)76-58(73)36(4)5)62-55(70)53(35(2)3)65-23-19-60(32-65)20-24-66(33-60)57(72)52-51(63-52)39-15-16-39/h11,14,17-18,21,25-26,28-29,35-37,39,42,47,51-53,63-64H,10,12-13,15-16,19-20,22-24,27,30-34H2,1-9H3,(H,62,70)/t37-,42-,47-,51+,52+,53-,60-/m0/s1
• InChIKey: SKHOIONFLNAABX-CLMNBRJGSA-N
• XLogP: 7.40
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.35
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate?

The IUPAC name of [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate (CID 166145437) is [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate.

What is the SMILES notation for [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate?

The canonical SMILES for [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(C)C)c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1.

What is the InChIKey of [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate?

The InChIKey is SKHOIONFLNAABX-CLMNBRJGSA-N. The full InChI is InChI=1S/C60H80N8O8/c1-10-67-48-18-17-40-29-45(48)46(54(67)44-14-11-21-61-50(44)37(6)74-9)31-59(7,8)34-75-49(69)30-42-13-12-22-68(64-42)56(71)47(27-38-25-41(40)28-43(26-38)76-58(73)36(4)5)62-55(70)53(35(2)3)65-23-19-60(32-65)20-24-66(33-60)57(72)52-51(63-52)39-15-16-39/h11,14,17-18,21,25-26,28-29,35-37,39,42,47,51-53,63-64H,10,12-13,15-16,19-20,22-24,27,30-34H2,1-9H3,(H,62,70)/t37-,42-,47-,51+,52+,53-,60-/m0/s1.

What are the key properties of [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate?

[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate has a molecular weight of 1041.35 g/mol, XLogP of 7.40, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-4-yl] 2-methylpropanoate is sourced from PubChem (CID 166145437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).