N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine

C44H70N10O8 — CID 145310929

About N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine

N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine (PubChem CID 145310929) has the molecular formula C44H70N10O8 and a molecular weight of 867.11 g/mol. Its IUPAC name is N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine.

Molecular Properties

• Compound Name: N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine
• PubChem CID: 145310929
• Molecular Formula: C44H70N10O8
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.54
• IUPAC Name: N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine
• SMILES: CCCCCCCCCNC(=O)CC(=O)NCC(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.CCN.N#CCNC=O
• InChI: InChI=1S/C39H59N7O7.C3H4N2O.C2H7N/c1-5-6-7-8-9-10-11-18-42-34(47)24-35(48)43-25-36(49)46(4)37-29-13-15-33(53-20-17-41)31(23-29)30-22-28(12-14-32(30)52-19-16-40)21-26(2)44-38(50)27(3)45-39(37)51;4-1-2-5-3-6;1-2-3/h12-15,22-23,26-27,37H,5-11,16-21,24-25,40-41H2,1-4H3,(H,42,47)(H,43,48)(H,44,50)(H,45,51);3H,2H2,(H,5,6);2-3H2,1H3/t26?,27-,37?;;/m0../s1
• InChIKey: PEZGGVWTPNIOCO-UBDDIRCOSA-N
• XLogP: 1.69
• TPSA: 286.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine?

The IUPAC name of N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine (CID 145310929) is N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine.

What is the SMILES notation for N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine?

The canonical SMILES for N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine is CCCCCCCCCNC(=O)CC(=O)NCC(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.CCN.N#CCNC=O.

What is the InChIKey of N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine?

The InChIKey is PEZGGVWTPNIOCO-UBDDIRCOSA-N. The full InChI is InChI=1S/C39H59N7O7.C3H4N2O.C2H7N/c1-5-6-7-8-9-10-11-18-42-34(47)24-35(48)43-25-36(49)46(4)37-29-13-15-33(53-20-17-41)31(23-29)30-22-28(12-14-32(30)52-19-16-40)21-26(2)44-38(50)27(3)45-39(37)51;4-1-2-5-3-6;1-2-3/h12-15,22-23,26-27,37H,5-11,16-21,24-25,40-41H2,1-4H3,(H,42,47)(H,43,48)(H,44,50)(H,45,51);3H,2H2,(H,5,6);2-3H2,1H3/t26?,27-,37?;;/m0../s1.

What are the key properties of N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine?

N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine has a molecular weight of 867.11 g/mol, XLogP of 1.69, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[(10S)-3,18-bis(2-aminoethoxy)-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-N-nonylpropanediamide;N-(cyanomethyl)formamide;ethanamine is sourced from PubChem (CID 145310929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).