14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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

C50H63N11O8 — CID 156535260

About 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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

14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 156535260) has the molecular formula C50H63N11O8 and a molecular weight of 946.12 g/mol. Its IUPAC name is 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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: 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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: 156535260
• Molecular Formula: C50H63N11O8
• Molecular Weight: 946.12 g/mol
• Exact Mass: 945.49
• IUPAC Name: 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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: CC(=O)Nc1cc(C(=O)NC(CCN)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)nc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C50H63N11O8/c1-28-35(27-39(58-30(3)62)43(56-28)32-9-12-34(13-10-32)50(4,5)6)46(64)59-38(16-17-51)49(67)61(7)44-33-11-15-42(69-23-20-54)37(26-33)36-24-31(8-14-41(36)68-22-19-53)25-40(47(65)55-21-18-52)60-45(63)29(2)57-48(44)66/h8-15,24,26-27,29,38,40,44H,16-17,19-23,25,51,53-54H2,1-7H3,(H,55,65)(H,57,66)(H,58,62)(H,59,64)(H,60,63)
• InChIKey: NWJVFQZAVGNBHZ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 299.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.12
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 156535260) is 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 CC(=O)Nc1cc(C(=O)NC(CCN)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)nc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 NWJVFQZAVGNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N11O8/c1-28-35(27-39(58-30(3)62)43(56-28)32-9-12-34(13-10-32)50(4,5)6)46(64)59-38(16-17-51)49(67)61(7)44-33-11-15-42(69-23-20-54)37(26-33)36-24-31(8-14-41(36)68-22-19-53)25-40(47(65)55-21-18-52)60-45(63)29(2)57-48(44)66/h8-15,24,26-27,29,38,40,44H,16-17,19-23,25,51,53-54H2,1-7H3,(H,55,65)(H,57,66)(H,58,62)(H,59,64)(H,60,63).

What are the key properties of 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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?

14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 946.12 g/mol, XLogP of 2.49, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[2-[[5-acetamido-6-(4-tert-butylphenyl)-2-methylpyridine-3-carbonyl]amino]-4-aminobutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-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 156535260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).