N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C53H75N9O9 — CID 167844871

About N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 167844871) has the molecular formula C53H75N9O9 and a molecular weight of 982.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 167844871
• Molecular Formula: C53H75N9O9
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.57
• IUPAC Name: N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3C[C@H]4CN(CCO4)c4ccc5c(c4)c(c(-c4cccnc4C(C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C53H75N9O9/c1-10-44(63)60-25-27-71-53(32-60)18-22-58(23-19-53)51(67)57(8)46(34(3)4)48(64)55-42-29-37-31-59(24-26-69-37)36-16-17-43-39(28-36)40(47(61(43)11-2)38-14-12-20-54-45(38)35(5)68-9)30-52(6,7)33-70-50(66)41-15-13-21-62(56-41)49(42)65/h10,12,14,16-17,20,28,34-35,37,41-42,46,56H,1,11,13,15,18-19,21-27,29-33H2,2-9H3,(H,55,64)/t35?,37-,41-,42-,46-/m0/s1
• InChIKey: JGUPWPXSBKJBER-UPBBGYLSSA-N
• XLogP: 5.09
• TPSA: 180.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 167844871) is N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3C[C@H]4CN(CCO4)c4ccc5c(c4)c(c(-c4cccnc4C(C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is JGUPWPXSBKJBER-UPBBGYLSSA-N. The full InChI is InChI=1S/C53H75N9O9/c1-10-44(63)60-25-27-71-53(32-60)18-22-58(23-19-53)51(67)57(8)46(34(3)4)48(64)55-42-29-37-31-59(24-26-69-37)36-16-17-43-39(28-36)40(47(61(43)11-2)38-14-12-20-54-45(38)35(5)68-9)30-52(6,7)33-70-50(66)41-15-13-21-62(56-41)49(42)65/h10,12,14,16-17,20,28,34-35,37,41-42,46,56H,1,11,13,15,18-19,21-27,29-33H2,2-9H3,(H,55,64)/t35?,37-,41-,42-,46-/m0/s1.

What are the key properties of N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 982.24 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 167844871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).