3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C37H49N9O7 — CID 145311181

About 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 145311181) has the molecular formula C37H49N9O7 and a molecular weight of 731.85 g/mol. Its IUPAC name is 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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: 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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: 145311181
• Molecular Formula: C37H49N9O7
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.38
• IUPAC Name: 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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: [H]/N=C/C(C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN)=C(/C)C(C)CC
• InChI: InChI=1S/C37H49N9O7/c1-5-22(2)23(3)28(19-41)35(49)44-21-33(48)46(4)34-25-7-9-31(53-15-12-40)27(18-25)26-16-24(6-8-30(26)52-14-11-39)17-29(36(50)42-13-10-38)45-32(47)20-43-37(34)51/h6-9,16,18-19,22,29,34,41H,5,11-15,17,20-21,39-40H2,1-4H3,(H,42,50)(H,43,51)(H,44,49)(H,45,47)/b28-23+,41-19+
• InChIKey: PGVUZAXWEJZPNN-ICKASUAISA-N
• XLogP: 0.45
• TPSA: 254.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 145311181) is 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 [H]/N=C/C(C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN)=C(/C)C(C)CC.

What is the InChIKey of 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 PGVUZAXWEJZPNN-ICKASUAISA-N. The full InChI is InChI=1S/C37H49N9O7/c1-5-22(2)23(3)28(19-41)35(49)44-21-33(48)46(4)34-25-7-9-31(53-15-12-40)27(18-25)26-16-24(6-8-30(26)52-14-11-39)17-29(36(50)42-13-10-38)45-32(47)20-43-37(34)51/h6-9,16,18-19,22,29,34,41H,5,11-15,17,20-21,39-40H2,1-4H3,(H,42,50)(H,43,51)(H,44,49)(H,45,47)/b28-23+,41-19+.

What are the key properties of 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 731.85 g/mol, XLogP of 0.45, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[[(E)-2-methanimidoyl-3,4-dimethylhex-2-enoyl]amino]acetyl]-methylamino]-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 145311181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).