2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid

C41H62N8O11 — CID 138461580

About 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid

2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid (PubChem CID 138461580) has the molecular formula C41H62N8O11 and a molecular weight of 842.99 g/mol. Its IUPAC name is 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid
• PubChem CID: 138461580
• Molecular Formula: C41H62N8O11
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.45
• IUPAC Name: 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid
• SMILES: C=CCOc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3[C@H](C(=O)NC(C)(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](C)NC2=O)cc1
• InChI: InChI=1S/C41H62N8O11/c1-9-17-60-26-14-12-25(13-15-26)20-28-35(54)42-23(4)19-31(51)43-27(18-22(2)3)36(55)44-29(21-32(52)53)37(56)46-33(24(5)50)39(58)47-34(40(59)48-41(6,7)8)49-16-10-11-30(49)38(57)45-28/h9,12-15,22-24,27-30,33-34,50H,1,10-11,16-21H2,2-8H3,(H,42,54)(H,43,51)(H,44,55)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,52,53)/t23-,24+,27-,28-,29-,30-,33-,34+/m0/s1
• InChIKey: ZMHINBPPPPCKLV-XQYOFSEGSA-N
• XLogP: -0.64
• TPSA: 273.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid (CID 138461580) is 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid is C=CCOc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3[C@H](C(=O)NC(C)(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](C)NC2=O)cc1.

What is the InChIKey of 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid?

The InChIKey is ZMHINBPPPPCKLV-XQYOFSEGSA-N. The full InChI is InChI=1S/C41H62N8O11/c1-9-17-60-26-14-12-25(13-15-26)20-28-35(54)42-23(4)19-31(51)43-27(18-22(2)3)36(55)44-29(21-32(52)53)37(56)46-33(24(5)50)39(58)47-34(40(59)48-41(6,7)8)49-16-10-11-30(49)38(57)45-28/h9,12-15,22-24,27-30,33-34,50H,1,10-11,16-21H2,2-8H3,(H,42,54)(H,43,51)(H,44,55)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,52,53)/t23-,24+,27-,28-,29-,30-,33-,34+/m0/s1.

What are the key properties of 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid?

2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid has a molecular weight of 842.99 g/mol, XLogP of -0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,8S,11S,15S,18S,21S)-2-(tert-butylcarbamoyl)-5-[(1R)-1-hydroxyethyl]-15-methyl-11-(2-methylpropyl)-4,7,10,13,17,20-hexaoxo-18-[(4-prop-2-enoxyphenyl)methyl]-1,3,6,9,12,16,19-heptazabicyclo[19.3.0]tetracosan-8-yl]acetic acid is sourced from PubChem (CID 138461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).