(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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

C37H54N10O7 — CID 145310949

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 145310949) has the molecular formula C37H54N10O7 and a molecular weight of 750.90 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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: 145310949
• Molecular Formula: C37H54N10O7
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.42
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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: CNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C37H54N10O7/c1-23-34(49)46-29(35(50)43-17-13-39)21-24-7-9-30(53-18-14-40)26(20-24)27-22-25(8-10-31(27)54-19-15-41)33(36(51)44-23)47(3)37(52)28(6-4-5-12-38)45-32(48)11-16-42-2/h7-10,20,22-23,28-29,33,42H,4-6,11-12,14-19,21,38,40-41H2,1-3H3,(H,43,50)(H,44,51)(H,45,48)(H,46,49)/t23-,28-,29-,33-/m0/s1
• InChIKey: FCEARZYOEACOCV-LKRBCBFWSA-N
• XLogP: -1.06
• TPSA: 269.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 145310949) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 CNCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 FCEARZYOEACOCV-LKRBCBFWSA-N. The full InChI is InChI=1S/C37H54N10O7/c1-23-34(49)46-29(35(50)43-17-13-39)21-24-7-9-30(53-18-14-40)26(20-24)27-22-25(8-10-31(27)54-19-15-41)33(36(51)44-23)47(3)37(52)28(6-4-5-12-38)45-32(48)11-16-42-2/h7-10,20,22-23,28-29,33,42H,4-6,11-12,14-19,21,38,40-41H2,1-3H3,(H,43,50)(H,44,51)(H,45,48)(H,46,49)/t23-,28-,29-,33-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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?

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 750.90 g/mol, XLogP of -1.06, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]-methylamino]-N-(cyanomethyl)-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 145310949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).