(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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide

C47H52ClN5O8 — CID 149171810

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide

(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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide (PubChem CID 149171810) has the molecular formula C47H52ClN5O8 and a molecular weight of 850.41 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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide.

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide
• PubChem CID: 149171810
• Molecular Formula: C47H52ClN5O8
• Molecular Weight: 850.41 g/mol
• Exact Mass: 849.35
• 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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCO)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O
• InChI: InChI=1S/C47H52ClN5O8/c1-29-24-42(57)45(53(2)47(59)35(17-21-54)28-41(56)33-8-6-31(7-9-33)32-10-13-36(48)14-11-32)34-12-16-44(61-23-20-51)38(27-34)37-25-30(5-15-43(37)60-22-19-50)26-39(52-46(29)58)40(55)4-3-18-49/h5-16,25,27,29,35,39,45,54H,3-4,17,19-24,26,28,50-51H2,1-2H3,(H,52,58)/t29-,35-,39+,45+/m1/s1
• InChIKey: WZEYVNSKWIQPNB-CFXVYRCRSA-N
• XLogP: 5.63
• TPSA: 215.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.41
LogP ≤ 5	5.63
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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide?

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide (CID 149171810) 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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide.

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide?

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCO)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.

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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide?

The InChIKey is WZEYVNSKWIQPNB-CFXVYRCRSA-N. The full InChI is InChI=1S/C47H52ClN5O8/c1-29-24-42(57)45(53(2)47(59)35(17-21-54)28-41(56)33-8-6-31(7-9-33)32-10-13-36(48)14-11-32)34-12-16-44(61-23-20-51)38(27-34)37-25-30(5-15-43(37)60-22-19-50)26-39(52-46(29)58)40(55)4-3-18-49/h5-16,25,27,29,35,39,45,54H,3-4,17,19-24,26,28,50-51H2,1-2H3,(H,52,58)/t29-,35-,39+,45+/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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide?

(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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide has a molecular weight of 850.41 g/mol, XLogP of 5.63, 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]-4-[4-(4-chlorophenyl)phenyl]-2-(2-hydroxyethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 149171810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).