(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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide

C50H60N8O7 — CID 158560176

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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 158560176) has the molecular formula C50H60N8O7 and a molecular weight of 885.08 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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 158560176
• Molecular Formula: C50H60N8O7
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.46
• 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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: C=C(C)c1ccc(-c2nc(C)c(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)cc1
• InChI: InChI=1S/C50H60N8O7/c1-29(2)34-10-12-35(13-11-34)48-55-31(4)46(32(5)56-48)42(60)28-37(17-19-52)50(63)58(6)47-36-14-16-45(65-23-21-54)39(27-36)38-25-33(9-15-44(38)64-22-20-53)26-40(41(59)8-7-18-51)57-49(62)30(3)24-43(47)61/h9-16,25,27,30,37,40,47H,1,7-8,17,19-24,26,28,52-54H2,2-6H3,(H,57,62)/t30-,37-,40+,47+/m1/s1
• InChIKey: HQUABTXNJZSPKQ-GLNUCFNFSA-N
• XLogP: 5.38
• TPSA: 246.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	5.38
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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 158560176) 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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is C=C(C)c1ccc(-c2nc(C)c(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)cc1.

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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is HQUABTXNJZSPKQ-GLNUCFNFSA-N. The full InChI is InChI=1S/C50H60N8O7/c1-29(2)34-10-12-35(13-11-34)48-55-31(4)46(32(5)56-48)42(60)28-37(17-19-52)50(63)58(6)47-36-14-16-45(65-23-21-54)39(27-36)38-25-33(9-15-44(38)64-22-20-53)26-40(41(59)8-7-18-51)57-49(62)30(3)24-43(47)61/h9-16,25,27,30,37,40,47H,1,7-8,17,19-24,26,28,52-54H2,2-6H3,(H,57,62)/t30-,37-,40+,47+/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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 885.08 g/mol, XLogP of 5.38, 18 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-[4,6-dimethyl-2-(4-prop-1-en-2-ylphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 158560176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).