(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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide

C51H62N8O8 — CID 158659329

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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide (PubChem CID 158659329) has the molecular formula C51H62N8O8 and a molecular weight of 915.10 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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide
• PubChem CID: 158659329
• Molecular Formula: C51H62N8O8
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.47
• 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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)C[C@@H](CCNC=O)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/C51H62N8O8/c1-31-24-44(63)47(59(6)50(65)36(17-21-55-30-60)28-43(62)40-29-56-48(57-32(40)2)34-10-13-37(14-11-34)51(3,4)5)35-12-16-46(67-23-20-54)39(27-35)38-25-33(9-15-45(38)66-22-19-53)26-41(58-49(31)64)42(61)8-7-18-52/h9-16,25,27,29-31,36,41,47H,7-8,17,19-24,26,28,53-54H2,1-6H3,(H,55,60)(H,58,64)/t31-,36-,41+,47+/m1/s1
• InChIKey: ICOASUKKXJYETE-IEUQAFJYSA-N
• XLogP: 5.13
• TPSA: 249.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide (CID 158659329) 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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)C[C@@H](CCNC=O)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)-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-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide?

The InChIKey is ICOASUKKXJYETE-IEUQAFJYSA-N. The full InChI is InChI=1S/C51H62N8O8/c1-31-24-44(63)47(59(6)50(65)36(17-21-55-30-60)28-43(62)40-29-56-48(57-32(40)2)34-10-13-37(14-11-34)51(3,4)5)35-12-16-46(67-23-20-54)39(27-35)38-25-33(9-15-45(38)66-22-19-53)26-41(58-49(31)64)42(61)8-7-18-52/h9-16,25,27,29-31,36,41,47H,7-8,17,19-24,26,28,53-54H2,1-6H3,(H,55,60)(H,58,64)/t31-,36-,41+,47+/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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide has a molecular weight of 915.10 g/mol, XLogP of 5.13, 19 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-2-(2-formamidoethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 158659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).