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;propan-1-amine

C50H62N10O6 — CID 145310682

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;propan-1-amine

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;propan-1-amine (PubChem CID 145310682) has the molecular formula C50H62N10O6 and a molecular weight of 899.11 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;propan-1-amine.

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;propan-1-amine
• PubChem CID: 145310682
• Molecular Formula: C50H62N10O6
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.49
• 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;propan-1-amine
• 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.CCCN
• InChI: InChI=1S/C47H53N9O6.C3H9N/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;1-2-3-4/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);2-4H2,1H3/t29-,39?,43?;/m0./s1
• InChIKey: SHQIOPZNQBTGTF-AQVGBXAJSA-N
• XLogP: 4.84
• TPSA: 256.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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;propan-1-amine?

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;propan-1-amine (CID 145310682) 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;propan-1-amine.

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;propan-1-amine?

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;propan-1-amine 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.CCCN.

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;propan-1-amine?

The InChIKey is SHQIOPZNQBTGTF-AQVGBXAJSA-N. The full InChI is InChI=1S/C47H53N9O6.C3H9N/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;1-2-3-4/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);2-4H2,1H3/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;propan-1-amine?

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;propan-1-amine has a molecular weight of 899.11 g/mol, XLogP of 4.84, 16 rotatable bonds, 7 hydrogen bond donors, and 11 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;propan-1-amine is sourced from PubChem (CID 145310682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).