2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid

C37H56N6O10 — CID 148959211

About 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid

2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid (PubChem CID 148959211) has the molecular formula C37H56N6O10 and a molecular weight of 744.89 g/mol. Its IUPAC name is 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
• PubChem CID: 148959211
• Molecular Formula: C37H56N6O10
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.41
• IUPAC Name: 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)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)CC1=O
• InChI: InChI=1S/C37H56N6O10/c1-19(2)15-25-28(46)17-23(18-29(47)48)32(49)41-30(21(4)44)35(52)38-20(3)31(36(53)42-37(5,6)7)43-14-8-9-27(43)34(51)40-26(33(50)39-25)16-22-10-12-24(45)13-11-22/h10-13,19-21,23,25-27,30-31,44-45H,8-9,14-18H2,1-7H3,(H,38,52)(H,39,50)(H,40,51)(H,41,49)(H,42,53)(H,47,48)/t20-,21-,23+,25+,26-,27+,30+,31+/m1/s1
• InChIKey: PRLZHFYQPRIWLS-QLCUBBOTSA-N
• XLogP: 0.13
• TPSA: 243.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?

The IUPAC name of 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid (CID 148959211) is 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)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)CC1=O.

What is the InChIKey of 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?

The InChIKey is PRLZHFYQPRIWLS-QLCUBBOTSA-N. The full InChI is InChI=1S/C37H56N6O10/c1-19(2)15-25-28(46)17-23(18-29(47)48)32(49)41-30(21(4)44)35(52)38-20(3)31(36(53)42-37(5,6)7)43-14-8-9-27(43)34(51)40-26(33(50)39-25)16-22-10-12-24(45)13-11-22/h10-13,19-21,23,25-27,30-31,44-45H,8-9,14-18H2,1-7H3,(H,38,52)(H,39,50)(H,40,51)(H,41,49)(H,42,53)(H,47,48)/t20-,21-,23+,25+,26-,27+,30+,31+/m1/s1.

What are the key properties of 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid?

2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid has a molecular weight of 744.89 g/mol, XLogP of 0.13, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid is sourced from PubChem (CID 148959211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).