(2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide

C51H64N8O7 — CID 157415649

About (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide

(2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide (PubChem CID 157415649) has the molecular formula C51H64N8O7 and a molecular weight of 901.12 g/mol. Its IUPAC name is (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide
• PubChem CID: 157415649
• Molecular Formula: C51H64N8O7
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.49
• IUPAC Name: (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)c(N)cc1C(=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/C51H64N8O7/c1-30-24-44(62)48(59(6)50(64)35(17-19-53)28-43(61)37-29-40(56)47(57-31(37)2)33-10-13-36(14-11-33)51(3,4)5)34-12-16-46(66-23-21-55)39(27-34)38-25-32(9-15-45(38)65-22-20-54)26-41(58-49(30)63)42(60)8-7-18-52/h9-16,25,27,29-30,35,41,48H,7-8,17,19-24,26,28,53-56H2,1-6H3,(H,58,63)/t30-,35-,41+,48+/m1/s1
• InChIKey: ZRPWEBQWGFRZFJ-YOYQJEFYSA-N
• XLogP: 5.53
• TPSA: 259.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide (CID 157415649) is (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)c(N)cc1C(=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)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide?

The InChIKey is ZRPWEBQWGFRZFJ-YOYQJEFYSA-N. The full InChI is InChI=1S/C51H64N8O7/c1-30-24-44(62)48(59(6)50(64)35(17-19-53)28-43(61)37-29-40(56)47(57-31(37)2)33-10-13-36(14-11-33)51(3,4)5)34-12-16-46(66-23-21-55)39(27-34)38-25-32(9-15-45(38)65-22-20-54)26-41(58-49(30)63)42(60)8-7-18-52/h9-16,25,27,29-30,35,41,48H,7-8,17,19-24,26,28,53-56H2,1-6H3,(H,58,63)/t30-,35-,41+,48+/m1/s1.

What are the key properties of (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide?

(2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide has a molecular weight of 901.12 g/mol, XLogP of 5.53, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[5-amino-6-(4-tert-butylphenyl)-2-methyl-3-pyridinyl]-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]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157415649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).