(2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide

C53H66N6O7 — CID 159194247

About (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide

(2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide (PubChem CID 159194247) has the molecular formula C53H66N6O7 and a molecular weight of 899.15 g/mol. Its IUPAC name is (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide
• PubChem CID: 159194247
• Molecular Formula: C53H66N6O7
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.50
• IUPAC Name: (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)c2)cc1
• InChI: InChI=1S/C53H66N6O7/c1-5-6-9-36-12-15-38(16-13-36)39-17-19-42(34(2)28-39)47(61)33-41(10-7-22-54)53(64)59(4)51-40-18-21-50(66-27-25-57)44(32-40)43-30-37(14-20-49(43)65-26-24-56)31-45(46(60)11-8-23-55)58-52(63)35(3)29-48(51)62/h12-21,28,30,32,35,41,45,51H,5-11,22,24-27,29,31,33,54,56-57H2,1-4H3,(H,58,63)/t35-,41-,45+,51+/m1/s1
• InChIKey: KOLQRLKREBACSP-KDQOXRMRSA-N
• XLogP: 6.98
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide?

The IUPAC name of (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide (CID 159194247) is (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide.

What is the SMILES notation for (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide?

The canonical SMILES for (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)c2)cc1.

What is the InChIKey of (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide?

The InChIKey is KOLQRLKREBACSP-KDQOXRMRSA-N. The full InChI is InChI=1S/C53H66N6O7/c1-5-6-9-36-12-15-38(16-13-36)39-17-19-42(34(2)28-39)47(61)33-41(10-7-22-54)53(64)59(4)51-40-18-21-50(66-27-25-57)44(32-40)43-30-37(14-20-49(43)65-26-24-56)31-45(46(60)11-8-23-55)58-52(63)35(3)29-48(51)62/h12-21,28,30,32,35,41,45,51H,5-11,22,24-27,29,31,33,54,56-57H2,1-4H3,(H,58,63)/t35-,41-,45+,51+/m1/s1.

What are the key properties of (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide?

(2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide has a molecular weight of 899.15 g/mol, XLogP of 6.98, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide is sourced from PubChem (CID 159194247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).