1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea

C49H59N9O8 — CID 170076884

About 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea

1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea (PubChem CID 170076884) has the molecular formula C49H59N9O8 and a molecular weight of 902.07 g/mol. Its IUPAC name is 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea
• PubChem CID: 170076884
• Molecular Formula: C49H59N9O8
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.45
• IUPAC Name: 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea
• SMILES: C=CC(=O)N1CC2(C1)NC(=O)N(N(C(=O)N[C@H]1Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C1=O)C(C)C)C2=O
• InChI: InChI=1S/C49H59N9O8/c1-9-40(59)54-26-49(27-54)45(62)58(47(64)52-49)57(29(3)4)46(63)51-38-23-31-14-11-15-32(22-31)33-18-19-39-35(24-33)36(42(55(39)10-2)34-16-12-20-50-41(34)30(5)65-8)25-48(6,7)28-66-44(61)37-17-13-21-56(53-37)43(38)60/h9,11-12,14-16,18-20,22,24,29-30,37-38,53H,1,10,13,17,21,23,25-28H2,2-8H3,(H,51,63)(H,52,64)/t30-,37-,38-/m0/s1
• InChIKey: PSXDNIOXURTLRR-NWGFZFNUSA-N
• XLogP: 5.28
• TPSA: 187.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea?

The IUPAC name of 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea (CID 170076884) is 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea.

What is the SMILES notation for 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea?

The canonical SMILES for 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea is C=CC(=O)N1CC2(C1)NC(=O)N(N(C(=O)N[C@H]1Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C1=O)C(C)C)C2=O.

What is the InChIKey of 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea?

The InChIKey is PSXDNIOXURTLRR-NWGFZFNUSA-N. The full InChI is InChI=1S/C49H59N9O8/c1-9-40(59)54-26-49(27-54)45(62)58(47(64)52-49)57(29(3)4)46(63)51-38-23-31-14-11-15-32(22-31)33-18-19-39-35(24-33)36(42(55(39)10-2)34-16-12-20-50-41(34)30(5)65-8)25-48(6,7)28-66-44(61)37-17-13-21-56(53-37)43(38)60/h9,11-12,14-16,18-20,22,24,29-30,37-38,53H,1,10,13,17,21,23,25-28H2,2-8H3,(H,51,63)(H,52,64)/t30-,37-,38-/m0/s1.

What are the key properties of 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea?

1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea has a molecular weight of 902.07 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,8-dioxo-2-prop-2-enoyl-2,5,7-triazaspiro[3.4]octan-7-yl)-3-[(8S,14S)-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-8-yl]-1-propan-2-ylurea is sourced from PubChem (CID 170076884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).