(3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide

C55H75N9O7 — CID 167335456

About (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide

(3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 167335456) has the molecular formula C55H75N9O7 and a molecular weight of 974.26 g/mol. Its IUPAC name is (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 167335456
• Molecular Formula: C55H75N9O7
• Molecular Weight: 974.26 g/mol
• Exact Mass: 973.58
• IUPAC Name: (3R)-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,3-dimethyl-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)C[C@H]1C
• InChI: InChI=1S/C55H75N9O7/c1-12-47(65)59(9)25-26-61-27-28-62(33-36(61)5)54(69)60(10)49(35(3)4)51(66)57-45-30-38-17-14-18-39(29-38)40-21-22-46-42(31-40)43(50(63(46)13-2)41-19-15-23-56-48(41)37(6)70-11)32-55(7,8)34-71-53(68)44-20-16-24-64(58-44)52(45)67/h12,14-15,17-19,21-23,29,31,35-37,44-45,49,58H,1,13,16,20,24-28,30,32-34H2,2-11H3,(H,57,66)/t36-,37+,44+,45+,49+/m1/s1
• InChIKey: JHJYKFWIVSPUAX-UOFBNVCYSA-N
• XLogP: 6.47
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.26
LogP ≤ 5	6.47
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 (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide (CID 167335456) is (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The canonical SMILES for (3R)-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,3-dimethyl-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)C[C@H]1C.

What is the InChIKey of (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

The InChIKey is JHJYKFWIVSPUAX-UOFBNVCYSA-N. The full InChI is InChI=1S/C55H75N9O7/c1-12-47(65)59(9)25-26-61-27-28-62(33-36(61)5)54(69)60(10)49(35(3)4)51(66)57-45-30-38-17-14-18-39(29-38)40-21-22-46-42(31-40)43(50(63(46)13-2)41-19-15-23-56-48(41)37(6)70-11)32-55(7,8)34-71-53(68)44-20-16-24-64(58-44)52(45)67/h12,14-15,17-19,21-23,29,31,35-37,44-45,49,58H,1,13,16,20,24-28,30,32-34H2,2-11H3,(H,57,66)/t36-,37+,44+,45+,49+/m1/s1.

What are the key properties of (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide?

(3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 974.26 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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,3-dimethyl-4-[2-[methyl(prop-2-enoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 167335456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).