[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate

C60H80N8O8 — CID 167213057

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate

[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate (PubChem CID 167213057) 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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate.

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate
• PubChem CID: 167213057
• 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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(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](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C60H80N8O8/c1-11-67-47-19-18-39-30-43(47)44(52(67)42-14-12-22-61-48(42)36(4)74-10)31-59(8,9)34-75-56(72)45-15-13-23-68(64-45)54(70)46(28-37-26-40(39)29-41(27-37)76-57(73)58(5,6)7)62-53(69)51(35(2)3)65-24-20-60(32-65)21-25-66(33-60)55(71)50-49(63-50)38-16-17-38/h12,14,18-19,22,26-27,29-30,35-36,38,45-46,49-51,63-64H,11,13,15-17,20-21,23-25,28,31-34H2,1-10H3,(H,62,69)/t36-,45-,46-,49+,50+,51-,60-/m0/s1
• InChIKey: FVOPHMCVAXPNPH-WTCDHZAHSA-N
• XLogP: 7.40
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• 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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate?

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate (CID 167213057) 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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate.

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate?

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(OC(=O)C(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](N1)C(=O)OCC(C)(C)C2.

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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate?

The InChIKey is FVOPHMCVAXPNPH-WTCDHZAHSA-N. The full InChI is InChI=1S/C60H80N8O8/c1-11-67-47-19-18-39-30-43(47)44(52(67)42-14-12-22-61-48(42)36(4)74-10)31-59(8,9)34-75-56(72)45-15-13-23-68(64-45)54(70)46(28-37-26-40(39)29-41(27-37)76-57(73)58(5,6)7)62-53(69)51(35(2)3)65-24-20-60(32-65)21-25-66(33-60)55(71)50-49(63-50)38-16-17-38/h12,14,18-19,22,26-27,29-30,35-36,38,45-46,49-51,63-64H,11,13,15-17,20-21,23-25,28,31-34H2,1-10H3,(H,62,69)/t36-,45-,46-,49+,50+,51-,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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate?

[(8S,14S)-8-[[(2S)-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutanoyl]amino]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 1041.35 g/mol, XLogP of 7.40, 11 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]-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167213057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).