(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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

C38H46N8O7 — CID 145310971

About (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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

(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 145310971) has the molecular formula C38H46N8O7 and a molecular weight of 726.83 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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: (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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: 145310971
• Molecular Formula: C38H46N8O7
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.35
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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: Cc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C38H46N8O7/c1-22-5-8-27(23(2)17-22)36(49)43-21-33(47)46(4)34-26-7-10-32(53-16-13-41)29(20-26)28-18-25(6-9-31(28)52-15-12-40)19-30(37(50)42-14-11-39)45-35(48)24(3)44-38(34)51/h5-10,17-18,20,24,30,34H,12-16,19,21,40-41H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,48)/t24-,30?,34?/m0/s1
• InChIKey: YXTPISAEUUXJQU-OOIBTVOZSA-N
• XLogP: 0.76
• TPSA: 231.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 145310971) is (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 Cc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 YXTPISAEUUXJQU-OOIBTVOZSA-N. The full InChI is InChI=1S/C38H46N8O7/c1-22-5-8-27(23(2)17-22)36(49)43-21-33(47)46(4)34-26-7-10-32(53-16-13-41)29(20-26)28-18-25(6-9-31(28)52-15-12-40)19-30(37(50)42-14-11-39)45-35(48)24(3)44-38(34)51/h5-10,17-18,20,24,30,34H,12-16,19,21,40-41H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,48)/t24-,30?,34?/m0/s1.

What are the key properties of (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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?

(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 726.83 g/mol, XLogP of 0.76, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-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 145310971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).