(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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

C51H64N8O7 — CID 157247945

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-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 157247945) has the molecular formula C51H64N8O7 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-[2-(4-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 157247945
• Molecular Formula: C51H64N8O7
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.49
• 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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: CCCCc1ccc(-c2ncc(C(=O)C[C@@H](CCN)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)n2)c(C)c1
• InChI: InChI=1S/C51H64N8O7/c1-6-7-9-34-11-14-38(31(2)24-34)49-56-30-41(33(4)57-49)44(61)29-37(17-19-53)51(64)59(5)48-36-13-16-47(66-23-21-55)40(28-36)39-26-35(12-15-46(39)65-22-20-54)27-42(43(60)10-8-18-52)58-50(63)32(3)25-45(48)62/h11-16,24,26,28,30,32,37,42,48H,6-10,17,19-23,25,27,29,53-55H2,1-5H3,(H,58,63)/t32-,37-,42+,48+/m1/s1
• InChIKey: KJTMGRGHPGRCEE-VTSJVCLTSA-N
• XLogP: 5.69
• TPSA: 246.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	5.69
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-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 157247945) 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-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is CCCCc1ccc(-c2ncc(C(=O)C[C@@H](CCN)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)n2)c(C)c1.

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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is KJTMGRGHPGRCEE-VTSJVCLTSA-N. The full InChI is InChI=1S/C51H64N8O7/c1-6-7-9-34-11-14-38(31(2)24-34)49-56-30-41(33(4)57-49)44(61)29-37(17-19-53)51(64)59(5)48-36-13-16-47(66-23-21-55)40(28-36)39-26-35(12-15-46(39)65-22-20-54)27-42(43(60)10-8-18-52)58-50(63)32(3)25-45(48)62/h11-16,24,26,28,30,32,37,42,48H,6-10,17,19-23,25,27,29,53-55H2,1-5H3,(H,58,63)/t32-,37-,42+,48+/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-butyl-2-methylphenyl)-4-methylpyrimidin-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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 901.12 g/mol, XLogP of 5.69, 20 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-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157247945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).