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

C46H67N9O10 — CID 123135957

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

14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 123135957) has the molecular formula C46H67N9O10 and a molecular weight of 906.09 g/mol. Its IUPAC name is 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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: 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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: 123135957
• Molecular Formula: C46H67N9O10
• Molecular Weight: 906.09 g/mol
• Exact Mass: 905.50
• IUPAC Name: 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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(C)C(=O)NC(C(=O)NC(C)C(=O)N2CCCC2C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C46H67N9O10/c1-5-6-7-8-9-15-38(58)49-22-20-39(59)52-33(13-10-11-21-47)46(65)54(4)40-30-17-19-37(57)32(26-30)31-24-29(16-18-36(31)56)25-34(53-42(61)27(2)50-44(40)63)43(62)51-28(3)45(64)55-23-12-14-35(55)41(48)60/h16-19,24,26-28,33-35,40,56-57H,5-15,20-23,25,47H2,1-4H3,(H2,48,60)(H,49,58)(H,50,63)(H,51,62)(H,52,59)(H,53,61)
• InChIKey: PFXWPVRNKCDPQM-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 295.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.09
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 123135957) is 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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(C)C(=O)NC(C(=O)NC(C)C(=O)N2CCCC2C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 PFXWPVRNKCDPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N9O10/c1-5-6-7-8-9-15-38(58)49-22-20-39(59)52-33(13-10-11-21-47)46(65)54(4)40-30-17-19-37(57)32(26-30)31-24-29(16-18-36(31)56)25-34(53-42(61)27(2)50-44(40)63)43(62)51-28(3)45(64)55-23-12-14-35(55)41(48)60/h16-19,24,26-28,33-35,40,56-57H,5-15,20-23,25,47H2,1-4H3,(H2,48,60)(H,49,58)(H,50,63)(H,51,62)(H,52,59)(H,53,61).

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

14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 906.09 g/mol, XLogP of 1.27, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-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 123135957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).