11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C42H60N8O10 — CID 123946599

About 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 123946599) has the molecular formula C42H60N8O10 and a molecular weight of 836.99 g/mol. Its IUPAC name is 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 123946599
• Molecular Formula: C42H60N8O10
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.44
• IUPAC Name: 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCCCCC(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)NC(C)C(=O)C2CO2)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C42H60N8O10/c1-4-5-6-7-8-12-34(53)45-19-17-35(54)47-29(11-9-10-18-43)42(59)50(3)36-26-14-16-32(52)28(22-26)27-20-25(13-15-31(27)51)21-30(48-41(58)38(44)49-40(36)57)39(56)46-24(2)37(55)33-23-60-33/h13-16,20,22,24,29-30,33,36,38,51-52H,4-12,17-19,21,23,43-44H2,1-3H3,(H,45,53)(H,46,56)(H,47,54)(H,48,58)(H,49,57)
• InChIKey: ACDJQKKAFONGJJ-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 287.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123946599) is 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCC(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)NC(C)C(=O)C2CO2)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is ACDJQKKAFONGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N8O10/c1-4-5-6-7-8-12-34(53)45-19-17-35(54)47-29(11-9-10-18-43)42(59)50(3)36-26-14-16-32(52)28(22-26)27-20-25(13-15-31(27)51)21-30(48-41(58)38(44)49-40(36)57)39(56)46-24(2)37(55)33-23-60-33/h13-16,20,22,24,29-30,33,36,38,51-52H,4-12,17-19,21,23,43-44H2,1-3H3,(H,45,53)(H,46,56)(H,47,54)(H,48,58)(H,49,57).

What are the key properties of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 836.99 g/mol, XLogP of 0.66, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-N-[1-(oxiran-2-yl)-1-oxopropan-2-yl]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 123946599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).