methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C42H61N5O10 — CID 163570469

About methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 163570469) has the molecular formula C42H61N5O10 and a molecular weight of 795.98 g/mol. Its IUPAC name is methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 163570469
• Molecular Formula: C42H61N5O10
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.44
• IUPAC Name: methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C1C(=O)NCC(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
• InChI: InChI=1S/C42H61N5O10/c1-9-10-11-12-13-17-35(48)45-31(16-14-15-22-43-41(53)57-42(2,3)4)39(51)47(5)37-28-19-21-34(55-7)30(25-28)29-23-27(18-20-33(29)54-6)24-32(40(52)56-8)46-36(49)26-44-38(37)50/h18-21,23,25,31-32,37H,9-17,22,24,26H2,1-8H3,(H,43,53)(H,44,50)(H,45,48)(H,46,49)/t31-,32-,37?/m0/s1
• InChIKey: FYXALWUYZCSSDO-OUVFUIRBSA-N
• XLogP: 4.74
• TPSA: 190.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 163570469) is methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C1C(=O)NCC(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.

What is the InChIKey of methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is FYXALWUYZCSSDO-OUVFUIRBSA-N. The full InChI is InChI=1S/C42H61N5O10/c1-9-10-11-12-13-17-35(48)45-31(16-14-15-22-43-41(53)57-42(2,3)4)39(51)47(5)37-28-19-21-34(55-7)30(25-28)29-23-27(18-20-33(29)54-6)24-32(40(52)56-8)46-36(49)26-44-38(37)50/h18-21,23,25,31-32,37H,9-17,22,24,26H2,1-8H3,(H,43,53)(H,44,50)(H,45,48)(H,46,49)/t31-,32-,37?/m0/s1.

What are the key properties of methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 795.98 g/mol, XLogP of 4.74, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-3,18-dimethoxy-14-[methyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 163570469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).