(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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

C50H64N6O7 — CID 166115404

About (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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-methoxyphenyl)-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 166115404) has the molecular formula C50H64N6O7 and a molecular weight of 861.10 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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-methoxyphenyl)-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: 166115404
• Molecular Formula: C50H64N6O7
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.48
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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(-c3ccccc3OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H64N6O7/c1-9-44(58)54-21-19-32(29-54)28-53(7)45(31(3)4)47(59)51-41-24-33-22-35(25-36(57)23-33)34-17-18-42-38(26-34)39(46(55(42)10-2)37-14-11-12-16-43(37)62-8)27-50(5,6)30-63-49(61)40-15-13-20-56(52-40)48(41)60/h9,11-12,14,16-18,22-23,25-26,31-32,40-41,45,52,57H,1,10,13,15,19-21,24,27-30H2,2-8H3,(H,51,59)/t32-,40+,41+,45+/m1/s1
• InChIKey: RTWVCAQYGYBCEZ-AZIVRBIQSA-N
• XLogP: 6.35
• TPSA: 145.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-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-methoxyphenyl)-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 166115404) is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(-c3ccccc3OC)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-methoxyphenyl)-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 RTWVCAQYGYBCEZ-AZIVRBIQSA-N. The full InChI is InChI=1S/C50H64N6O7/c1-9-44(58)54-21-19-32(29-54)28-53(7)45(31(3)4)47(59)51-41-24-33-22-35(25-36(57)23-33)34-17-18-42-38(26-34)39(46(55(42)10-2)37-14-11-12-16-43(37)62-8)27-50(5,6)30-63-49(61)40-15-13-20-56(52-40)48(41)60/h9,11-12,14,16-18,22-23,25-26,31-32,40-41,45,52,57H,1,10,13,15,19-21,24,27-30H2,2-8H3,(H,51,59)/t32-,40+,41+,45+/m1/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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-methoxyphenyl)-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 861.10 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-21-(2-methoxyphenyl)-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 166115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).