(2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide

C54H74N8O7 — CID 170012533

About (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide

(2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide (PubChem CID 170012533) has the molecular formula C54H74N8O7 and a molecular weight of 947.23 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide
• PubChem CID: 170012533
• Molecular Formula: C54H74N8O7
• Molecular Weight: 947.23 g/mol
• Exact Mass: 946.57
• IUPAC Name: (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide
• SMILES: C=CC(=O)N1CCC(CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)cnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C54H74N8O7/c1-12-47(64)60-20-18-35(31-60)30-59(10)49(33(3)4)51(65)56-45-24-36-21-39(25-40(63)22-36)38-16-17-46-41(26-38)43(27-54(6,7)32-69-53(67)44-15-14-19-62(57-44)52(45)66)50(61(46)13-2)42-23-37(29-58(8)9)28-55-48(42)34(5)68-11/h12,16-17,21-23,25-26,28,33-35,44-45,49,57,63H,1,13-15,18-20,24,27,29-32H2,2-11H3,(H,56,65)/t34-,35?,44-,45-,49-/m0/s1
• InChIKey: WYICSLPITABORC-ZLACUJKPSA-N
• XLogP: 6.50
• TPSA: 161.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.23
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide (CID 170012533) is (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide is C=CC(=O)N1CCC(CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)cnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide?

The InChIKey is WYICSLPITABORC-ZLACUJKPSA-N. The full InChI is InChI=1S/C54H74N8O7/c1-12-47(64)60-20-18-35(31-60)30-59(10)49(33(3)4)51(65)56-45-24-36-21-39(25-40(63)22-36)38-16-17-46-41(26-38)43(27-54(6,7)32-69-53(67)44-15-14-19-62(57-44)52(45)66)50(61(46)13-2)42-23-37(29-58(8)9)28-55-48(42)34(5)68-11/h12,16-17,21-23,25-26,28,33-35,44-45,49,57,63H,1,13-15,18-20,24,27,29-32H2,2-11H3,(H,56,65)/t34-,35?,44-,45-,49-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide?

(2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide has a molecular weight of 947.23 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-21-[5-[(dimethylamino)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-hydroxy-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]-3-methyl-2-[methyl-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]amino]butanamide is sourced from PubChem (CID 170012533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).