2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C34H41F3N6O9 — CID 11607337

About 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 11607337) has the molecular formula C34H41F3N6O9 and a molecular weight of 734.73 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 11607337
• Molecular Formula: C34H41F3N6O9
• Molecular Weight: 734.73 g/mol
• Exact Mass: 734.29
• IUPAC Name: 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)C1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C34H41F3N6O9/c1-20(2)33(34(35,36)37)31(50)42-23(14-9-15-38-32(51)52-19-22-12-7-4-8-13-22)28(47)39-18-26(44)40-25(17-27(45)46)29(48)41-24(30(49)43-33)16-21-10-5-3-6-11-21/h3-8,10-13,20,23-25H,9,14-19H2,1-2H3,(H,38,51)(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t23-,24+,25-,33?/m0/s1
• InChIKey: WOWVGZLTFVZVGS-RYWCCPMXSA-N
• XLogP: 1.07
• TPSA: 221.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 11607337) is 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)C1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is WOWVGZLTFVZVGS-RYWCCPMXSA-N. The full InChI is InChI=1S/C34H41F3N6O9/c1-20(2)33(34(35,36)37)31(50)42-23(14-9-15-38-32(51)52-19-22-12-7-4-8-13-22)28(47)39-18-26(44)40-25(17-27(45)46)29(48)41-24(30(49)43-33)16-21-10-5-3-6-11-21/h3-8,10-13,20,23-25H,9,14-19H2,1-2H3,(H,38,51)(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t23-,24+,25-,33?/m0/s1.

What are the key properties of 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 734.73 g/mol, XLogP of 1.07, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 11607337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).