(11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine

C47H67N7O8 — CID 145310785

About (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine

(11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine (PubChem CID 145310785) has the molecular formula C47H67N7O8 and a molecular weight of 858.09 g/mol. Its IUPAC name is (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine.

Molecular Properties

• Compound Name: (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine
• PubChem CID: 145310785
• Molecular Formula: C47H67N7O8
• Molecular Weight: 858.09 g/mol
• Exact Mass: 857.51
• IUPAC Name: (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine
• SMILES: CCCCCCCCc1ccc(C)c(OC)c1.CCCN.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(=O)CNC=O)C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)C2
• InChI: InChI=1S/C28H32N6O7.C16H26O.C3H9N/c1-16-26(37)33-21(27(38)31-10-9-29)12-17-5-7-22(40-3)19(11-17)20-13-18(6-8-23(20)41-4)25(28(39)32-16)34(2)24(36)14-30-15-35;1-4-5-6-7-8-9-10-15-12-11-14(2)16(13-15)17-3;1-2-3-4/h5-8,11,13,15-16,21,25H,10,12,14H2,1-4H3,(H,30,35)(H,31,38)(H,32,39)(H,33,37);11-13H,4-10H2,1-3H3;2-4H2,1H3/t16-,21?,25?;;/m0../s1
• InChIKey: XXVZSJVZZDCOJM-OORBOGOCSA-N
• XLogP: 5.06
• TPSA: 214.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine?

The IUPAC name of (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine (CID 145310785) is (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine.

What is the SMILES notation for (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine?

The canonical SMILES for (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine is CCCCCCCCc1ccc(C)c(OC)c1.CCCN.COc1ccc2cc1-c1cc(ccc1OC)C(N(C)C(=O)CNC=O)C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)C2.

What is the InChIKey of (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine?

The InChIKey is XXVZSJVZZDCOJM-OORBOGOCSA-N. The full InChI is InChI=1S/C28H32N6O7.C16H26O.C3H9N/c1-16-26(37)33-21(27(38)31-10-9-29)12-17-5-7-22(40-3)19(11-17)20-13-18(6-8-23(20)41-4)25(28(39)32-16)34(2)24(36)14-30-15-35;1-4-5-6-7-8-9-10-15-12-11-14(2)16(13-15)17-3;1-2-3-4/h5-8,11,13,15-16,21,25H,10,12,14H2,1-4H3,(H,30,35)(H,31,38)(H,32,39)(H,33,37);11-13H,4-10H2,1-3H3;2-4H2,1H3/t16-,21?,25?;;/m0../s1.

What are the key properties of (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine?

(11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine has a molecular weight of 858.09 g/mol, XLogP of 5.06, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-(cyanomethyl)-14-[(2-formamidoacetyl)-methylamino]-3,18-dimethoxy-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;2-methoxy-1-methyl-4-octylbenzene;propan-1-amine is sourced from PubChem (CID 145310785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).