(2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide

C44H54N6O8 — CID 158421844

About (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide

(2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide (PubChem CID 158421844) has the molecular formula C44H54N6O8 and a molecular weight of 794.95 g/mol. Its IUPAC name is (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide
• PubChem CID: 158421844
• Molecular Formula: C44H54N6O8
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.40
• IUPAC Name: (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide
• SMILES: Cc1ccc(C(=O)C[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C44H54N6O8/c1-26-7-11-32(27(2)20-26)37(52)25-31(10-14-41(48)54)44(56)50(4)42-30-9-13-40(58-19-17-47)34(24-30)33-22-29(8-12-39(33)57-18-16-46)23-35(36(51)6-5-15-45)49-43(55)28(3)21-38(42)53/h7-9,11-13,20,22,24,28,31,35,42H,5-6,10,14,16-19,21,23,25,46-47H2,1-4H3,(H2,48,54)(H,49,55)/t28-,31-,35+,42+/m1/s1
• InChIKey: HAOSLLCRHRUCQA-CTQSMXNSSA-N
• XLogP: 3.81
• TPSA: 238.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide?

The IUPAC name of (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide (CID 158421844) is (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide.

What is the SMILES notation for (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide?

The canonical SMILES for (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide is Cc1ccc(C(=O)C[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide?

The InChIKey is HAOSLLCRHRUCQA-CTQSMXNSSA-N. The full InChI is InChI=1S/C44H54N6O8/c1-26-7-11-32(27(2)20-26)37(52)25-31(10-14-41(48)54)44(56)50(4)42-30-9-13-40(58-19-17-47)34(24-30)33-22-29(8-12-39(33)57-18-16-46)23-35(36(51)6-5-15-45)49-43(55)28(3)21-38(42)53/h7-9,11-13,20,22,24,28,31,35,42H,5-6,10,14,16-19,21,23,25,46-47H2,1-4H3,(H2,48,54)(H,49,55)/t28-,31-,35+,42+/m1/s1.

What are the key properties of (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide?

(2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide has a molecular weight of 794.95 g/mol, XLogP of 3.81, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide is sourced from PubChem (CID 158421844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).