(3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide

C50H63N7O8 — CID 169183398

About (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 169183398) has the molecular formula C50H63N7O8 and a molecular weight of 890.09 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 169183398
• Molecular Formula: C50H63N7O8
• Molecular Weight: 890.09 g/mol
• Exact Mass: 889.47
• IUPAC Name: (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccncc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H63N7O8/c1-9-43(59)55-19-16-33(27-55)47(61)54(7)44(30(3)4)46(60)52-41-22-31-20-34(23-36(58)21-31)32-13-14-42-38(24-32)39(45(56(42)10-2)37-15-17-51-26-35(37)28-64-8)25-50(5,6)29-65-49(63)40-12-11-18-57(53-40)48(41)62/h9,13-15,17,20-21,23-24,26,30,33,40-41,44,53,58H,1,10-12,16,18-19,22,25,27-29H2,2-8H3,(H,52,60)/t33-,40-,41?,44-/m0/s1
• InChIKey: WAESBDVCRVRARF-DKNKWABJSA-N
• XLogP: 5.41
• TPSA: 175.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.09
LogP ≤ 5	5.41
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 (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 169183398) is (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)NC2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccncc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is WAESBDVCRVRARF-DKNKWABJSA-N. The full InChI is InChI=1S/C50H63N7O8/c1-9-43(59)55-19-16-33(27-55)47(61)54(7)44(30(3)4)46(60)52-41-22-31-20-34(23-36(58)21-31)32-13-14-42-38(24-32)39(45(56(42)10-2)37-15-17-51-26-35(37)28-64-8)25-50(5,6)29-65-49(63)40-12-11-18-57(53-40)48(41)62/h9,13-15,17,20-21,23-24,26,30,33,40-41,44,53,58H,1,10-12,16,18-19,22,25,27-29H2,2-8H3,(H,52,60)/t33-,40-,41?,44-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 890.09 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(14S)-22-ethyl-4-hydroxy-21-[3-(methoxymethyl)-4-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-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169183398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).