(2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide

C52H64N6O8 — CID 159170639

About (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide (PubChem CID 159170639) has the molecular formula C52H64N6O8 and a molecular weight of 901.12 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide
• PubChem CID: 159170639
• Molecular Formula: C52H64N6O8
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.48
• IUPAC Name: (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide
• SMILES: Cc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C52H64N6O8/c1-32-26-39(66-38-13-11-37(12-14-38)52(3,4)5)15-16-40(32)45(60)31-36(19-21-54)51(63)58(6)49-35-10-18-48(65-25-23-56)42(30-35)41-28-34(9-17-47(41)64-24-22-55)29-43(44(59)8-7-20-53)57-50(62)33(2)27-46(49)61/h9-18,26,28,30,33,36,43,49H,7-8,19,21-25,27,29,31,54-56H2,1-6H3,(H,57,62)/t33-,36-,43+,49+/m1/s1
• InChIKey: FBEMTBGDSAPLTL-KHNOXLIUSA-N
• XLogP: 6.67
• TPSA: 230.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide (CID 159170639) is (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide is Cc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide?

The InChIKey is FBEMTBGDSAPLTL-KHNOXLIUSA-N. The full InChI is InChI=1S/C52H64N6O8/c1-32-26-39(66-38-13-11-37(12-14-38)52(3,4)5)15-16-40(32)45(60)31-36(19-21-54)51(63)58(6)49-35-10-18-48(65-25-23-56)42(30-35)41-28-34(9-17-47(41)64-24-22-55)29-43(44(59)8-7-20-53)57-50(62)33(2)27-46(49)61/h9-18,26,28,30,33,36,43,49H,7-8,19,21-25,27,29,31,54-56H2,1-6H3,(H,57,62)/t33-,36-,43+,49+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide has a molecular weight of 901.12 g/mol, XLogP of 6.67, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-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-tert-butylphenoxy)-2-methylphenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 159170639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).