N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide

C47H53N9O6 — CID 145310683

About N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide

N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide (PubChem CID 145310683) has the molecular formula C47H53N9O6 and a molecular weight of 840.00 g/mol. Its IUPAC name is N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide
• PubChem CID: 145310683
• Molecular Formula: C47H53N9O6
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.41
• IUPAC Name: N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(c4ncc(C#N)[nH]4)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C47H53N9O6/c1-4-5-6-30-7-10-32(11-8-30)33-12-14-34(15-13-33)46(59)52-28-42(57)56(3)43-35-16-18-41(62-22-20-49)38(25-35)37-23-31(9-17-40(37)61-21-19-48)24-39(44-51-27-36(26-50)54-44)55-45(58)29(2)53-47(43)60/h7-18,23,25,27,29,39,43H,4-6,19-22,24,28,48-49H2,1-3H3,(H,51,54)(H,52,59)(H,53,60)(H,55,58)/t29-,39?,43?/m0/s1
• InChIKey: JKBWFZUUFKXGMQ-JQLWNWEJSA-N
• XLogP: 4.48
• TPSA: 230.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.00
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide?

The IUPAC name of N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide (CID 145310683) is N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide.

What is the SMILES notation for N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide?

The canonical SMILES for N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(c4ncc(C#N)[nH]4)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide?

The InChIKey is JKBWFZUUFKXGMQ-JQLWNWEJSA-N. The full InChI is InChI=1S/C47H53N9O6/c1-4-5-6-30-7-10-32(11-8-30)33-12-14-34(15-13-33)46(59)52-28-42(57)56(3)43-35-16-18-41(62-22-20-49)38(25-35)37-23-31(9-17-40(37)61-21-19-48)24-39(44-51-27-36(26-50)54-44)55-45(58)29(2)53-47(43)60/h7-18,23,25,27,29,39,43H,4-6,19-22,24,28,48-49H2,1-3H3,(H,51,54)(H,52,59)(H,53,60)(H,55,58)/t29-,39?,43?/m0/s1.

What are the key properties of N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide?

N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide has a molecular weight of 840.00 g/mol, XLogP of 4.48, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-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]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 145310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).