(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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide

C51H61F3N8O7 — CID 159453400

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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 159453400) has the molecular formula C51H61F3N8O7 and a molecular weight of 955.09 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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 159453400
• Molecular Formula: C51H61F3N8O7
• Molecular Weight: 955.09 g/mol
• Exact Mass: 954.46
• 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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C(F)(F)F)c1C(=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/C51H61F3N8O7/c1-29-24-41(65)45(33-12-16-43(69-23-21-58)37(27-33)36-25-31(9-15-42(36)68-22-20-57)26-38(60-48(29)66)39(63)8-7-18-55)62(6)49(67)34(17-19-56)28-40(64)44-30(2)59-47(61-46(44)51(52,53)54)32-10-13-35(14-11-32)50(3,4)5/h9-16,25,27,29,34,38,45H,7-8,17,19-24,26,28,56-58H2,1-6H3,(H,60,66)/t29-,34-,38+,45+/m1/s1
• InChIKey: LTQWFHAYSULJHH-SWYWTBLISA-N
• XLogP: 6.36
• TPSA: 246.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.09
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 159453400) 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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C(F)(F)F)c1C(=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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is LTQWFHAYSULJHH-SWYWTBLISA-N. The full InChI is InChI=1S/C51H61F3N8O7/c1-29-24-41(65)45(33-12-16-43(69-23-21-58)37(27-33)36-25-31(9-15-42(36)68-22-20-57)26-38(60-48(29)66)39(63)8-7-18-55)62(6)49(67)34(17-19-56)28-40(64)44-30(2)59-47(61-46(44)51(52,53)54)32-10-13-35(14-11-32)50(3,4)5/h9-16,25,27,29,34,38,45H,7-8,17,19-24,26,28,56-58H2,1-6H3,(H,60,66)/t29-,34-,38+,45+/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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 955.09 g/mol, XLogP of 6.36, 17 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-(4-tert-butylphenyl)-4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 159453400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).