(2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide

C49H62N8O6 — CID 165407573

About (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide

(2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide (PubChem CID 165407573) has the molecular formula C49H62N8O6 and a molecular weight of 859.08 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide
• PubChem CID: 165407573
• Molecular Formula: C49H62N8O6
• Molecular Weight: 859.08 g/mol
• Exact Mass: 858.48
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide
• SMILES: C=C(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cnccc2COC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)N(C)C(=O)CCN=C=NCCC
• InChI: InChI=1S/C49H62N8O6/c1-9-20-51-31-52-22-19-43(58)55(7)44(32(3)4)46(59)53-41-25-33-13-11-14-34(24-33)35-16-17-42-37(26-35)38(45(56(42)10-2)39-28-50-21-18-36(39)29-62-8)27-49(5,6)30-63-48(61)40-15-12-23-57(54-40)47(41)60/h11,13-14,16-18,21,24,26,28,40-41,44,54H,3,9-10,12,15,19-20,22-23,25,27,29-30H2,1-2,4-8H3,(H,53,59)/t40-,41-,44-/m0/s1
• InChIKey: ADFSFQSJWXWXGK-UEMJTUMQSA-N
• XLogP: 6.56
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.08
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide (CID 165407573) is (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide is C=C(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)-c2ccc3c(c2)c(c(-c2cnccc2COC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)N(C)C(=O)CCN=C=NCCC.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide?

The InChIKey is ADFSFQSJWXWXGK-UEMJTUMQSA-N. The full InChI is InChI=1S/C49H62N8O6/c1-9-20-51-31-52-22-19-43(58)55(7)44(32(3)4)46(59)53-41-25-33-13-11-14-34(24-33)35-16-17-42-37(26-35)38(45(56(42)10-2)39-28-50-21-18-36(39)29-62-8)27-49(5,6)30-63-48(61)40-15-12-23-57(54-40)47(41)60/h11,13-14,16-18,21,24,26,28,40-41,44,54H,3,9-10,12,15,19-20,22-23,25,27,29-30H2,1-2,4-8H3,(H,53,59)/t40-,41-,44-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide?

(2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide has a molecular weight of 859.08 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-21-[4-(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-[3-(propyliminomethylideneamino)propanoyl]amino]but-3-enamide is sourced from PubChem (CID 165407573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).