2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid

C39H54N8O9 — CID 155302152

About 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid

2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid (PubChem CID 155302152) has the molecular formula C39H54N8O9 and a molecular weight of 778.91 g/mol. Its IUPAC name is 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid
• PubChem CID: 155302152
• Molecular Formula: C39H54N8O9
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.40
• IUPAC Name: 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)c2ccc(-c3ccncc3)c(c2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C39H54N8O9/c1-20(2)17-27-34(52)44-28(19-30(49)50)35(53)45-31(22(4)48)37(55)41-21(3)32(38(56)46-39(5,6)7)47-16-8-9-29(47)36(54)42-26-18-24(33(51)43-27)10-11-25(26)23-12-14-40-15-13-23/h10-15,18,20-22,27-29,31-32,48H,8-9,16-17,19H2,1-7H3,(H,41,55)(H,42,54)(H,43,51)(H,44,52)(H,45,53)(H,46,56)(H,49,50)/t21-,22+,27-,28-,29-,31-,32-/m0/s1
• InChIKey: YNQSZCXUZHJKKR-FVZRCQKWSA-N
• XLogP: 0.92
• TPSA: 248.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid?

The IUPAC name of 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid (CID 155302152) is 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid.

What is the SMILES notation for 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid?

The canonical SMILES for 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid is CC(C)C[C@@H]1NC(=O)c2ccc(-c3ccncc3)c(c2)NC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid?

The InChIKey is YNQSZCXUZHJKKR-FVZRCQKWSA-N. The full InChI is InChI=1S/C39H54N8O9/c1-20(2)17-27-34(52)44-28(19-30(49)50)35(53)45-31(22(4)48)37(55)41-21(3)32(38(56)46-39(5,6)7)47-16-8-9-29(47)36(54)42-26-18-24(33(51)43-27)10-11-25(26)23-12-14-40-15-13-23/h10-15,18,20-22,27-29,31-32,48H,8-9,16-17,19H2,1-7H3,(H,41,55)(H,42,54)(H,43,51)(H,44,52)(H,45,53)(H,46,56)(H,49,50)/t21-,22+,27-,28-,29-,31-,32-/m0/s1.

What are the key properties of 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid?

2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid has a molecular weight of 778.91 g/mol, XLogP of 0.92, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid is sourced from PubChem (CID 155302152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).