N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide

C54H73N9O7 — CID 159375218

About N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide

N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 159375218) has the molecular formula C54H73N9O7 and a molecular weight of 960.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 159375218
• Molecular Formula: C54H73N9O7
• Molecular Weight: 960.23 g/mol
• Exact Mass: 959.56
• IUPAC Name: N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide
• SMILES: C=CC(=O)N(C)CCN1CCN(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1
• InChI: InChI=1S/C54H73N9O7/c1-11-46(64)58(8)24-25-60-26-28-61(29-27-60)53(68)59(9)48(35(3)4)50(65)56-44-31-37-16-13-17-38(30-37)39-20-21-45-41(32-39)42(49(62(45)12-2)40-18-14-22-55-47(40)36(5)69-10)33-54(6,7)34-70-52(67)43-19-15-23-63(57-43)51(44)66/h11,13-14,16-18,20-22,30,32,35-36,43-44,48,57H,1,12,15,19,23-29,31,33-34H2,2-10H3,(H,56,65)/t36-,43-,44-,48-/m0/s1
• InChIKey: HIQRBYPUNVCCLG-LWFLJPBESA-N
• XLogP: 6.08
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.23
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide (CID 159375218) is N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide is C=CC(=O)N(C)CCN1CCN(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)CC1.

What is the InChIKey of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The InChIKey is HIQRBYPUNVCCLG-LWFLJPBESA-N. The full InChI is InChI=1S/C54H73N9O7/c1-11-46(64)58(8)24-25-60-26-28-61(29-27-60)53(68)59(9)48(35(3)4)50(65)56-44-31-37-16-13-17-38(30-37)39-20-21-45-41(32-39)42(49(62(45)12-2)40-18-14-22-55-47(40)36(5)69-10)33-54(6,7)34-70-52(67)43-19-15-23-63(57-43)51(44)66/h11,13-14,16-18,20-22,30,32,35-36,43-44,48,57H,1,12,15,19,23-29,31,33-34H2,2-10H3,(H,56,65)/t36-,43-,44-,48-/m0/s1.

What are the key properties of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 960.23 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 159375218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).