(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid

C28H32F2N6O2S — CID 69495497

About (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid

(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid (PubChem CID 69495497) has the molecular formula C28H32F2N6O2S and a molecular weight of 554.67 g/mol. Its IUPAC name is (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid
• PubChem CID: 69495497
• Molecular Formula: C28H32F2N6O2S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.23
• IUPAC Name: (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid
• SMILES: CCc1cccc(CNC[C@@H](C(SC2N=NNN2c2ccccc2)C(=O)O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C28H32F2N6O2S/c1-2-18-7-6-8-19(11-18)16-32-17-24(25(31)14-20-12-21(29)15-22(30)13-20)26(27(37)38)39-28-33-34-35-36(28)23-9-4-3-5-10-23/h3-13,15,24-26,28,32H,2,14,16-17,31H2,1H3,(H,33,35)(H,37,38)/t24-,25+,26?,28?/m1/s1
• InChIKey: OWMCWQNBECXPEI-LBSUVFEOSA-N
• XLogP: 4.66
• TPSA: 115.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid?

The IUPAC name of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid (CID 69495497) is (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid.

What is the SMILES notation for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid?

The canonical SMILES for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid is CCc1cccc(CNC[C@@H](C(SC2N=NNN2c2ccccc2)C(=O)O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid?

The InChIKey is OWMCWQNBECXPEI-LBSUVFEOSA-N. The full InChI is InChI=1S/C28H32F2N6O2S/c1-2-18-7-6-8-19(11-18)16-32-17-24(25(31)14-20-12-21(29)15-22(30)13-20)26(27(37)38)39-28-33-34-35-36(28)23-9-4-3-5-10-23/h3-13,15,24-26,28,32H,2,14,16-17,31H2,1H3,(H,33,35)(H,37,38)/t24-,25+,26?,28?/m1/s1.

What are the key properties of (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid?

(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid has a molecular weight of 554.67 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(1-phenyl-2,5-dihydrotetrazol-5-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 69495497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).