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

C50H65N7O7 — CID 166115740

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

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (PubChem CID 166115740) has the molecular formula C50H65N7O7 and a molecular weight of 876.11 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
• PubChem CID: 166115740
• Molecular Formula: C50H65N7O7
• Molecular Weight: 876.11 g/mol
• Exact Mass: 875.49
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
• SMILES: C=CC(=O)N1CC[C@H](CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H65N7O7/c1-9-44(59)55-20-17-32(28-55)27-54(7)45(31(3)4)47(60)52-41-23-33-21-35(24-36(58)22-33)34-15-16-43-38(25-34)39(46(56(43)10-2)37-13-11-18-51-42(37)29-63-8)26-50(5,6)30-64-49(62)40-14-12-19-57(53-40)48(41)61/h9,11,13,15-16,18,21-22,24-25,31-32,40-41,45,53,58H,1,10,12,14,17,19-20,23,26-30H2,2-8H3,(H,52,60)/t32-,40+,41+,45+/m1/s1
• InChIKey: JJVVJPGZUFQTIZ-AZIVRBIQSA-N
• XLogP: 5.88
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.11
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
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 (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (CID 166115740) is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is C=CC(=O)N1CC[C@H](CN(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3COC)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)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?

The InChIKey is JJVVJPGZUFQTIZ-AZIVRBIQSA-N. The full InChI is InChI=1S/C50H65N7O7/c1-9-44(59)55-20-17-32(28-55)27-54(7)45(31(3)4)47(60)52-41-23-33-21-35(24-36(58)22-33)34-15-16-43-38(25-34)39(46(56(43)10-2)37-13-11-18-51-42(37)29-63-8)26-50(5,6)30-64-49(62)40-14-12-19-57(53-40)48(41)61/h9,11,13,15-16,18,21-22,24-25,31-32,40-41,45,53,58H,1,10,12,14,17,19-20,23,26-30H2,2-8H3,(H,52,60)/t32-,40+,41+,45+/m1/s1.

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

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide has a molecular weight of 876.11 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-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]-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is sourced from PubChem (CID 166115740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).