2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid

C33H47N9O7S — CID 15172685

About 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 15172685) has the molecular formula C33H47N9O7S and a molecular weight of 713.86 g/mol. Its IUPAC name is 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
• PubChem CID: 15172685
• Molecular Formula: C33H47N9O7S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.33
• IUPAC Name: 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)O
• InChI: InChI=1S/C33H47N9O7S/c1-33(2,3)49-32(48)38-25(15-22-12-8-5-9-13-22)29(46)37-26(16-23-17-34-20-35-23)30(47)36-24(14-21-10-6-4-7-11-21)27(43)19-50-31-39-40-41-42(31)18-28(44)45/h5,8-9,12-13,17,20-21,24-27,43H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H,34,35)(H,36,47)(H,37,46)(H,38,48)(H,44,45)/t24-,25-,26-,27-/m0/s1
• InChIKey: ALVONKJSVBZOQC-FWEHEUNISA-N
• XLogP: 2.25
• TPSA: 226.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid?

The IUPAC name of 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid (CID 15172685) is 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)O.

What is the InChIKey of 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid?

The InChIKey is ALVONKJSVBZOQC-FWEHEUNISA-N. The full InChI is InChI=1S/C33H47N9O7S/c1-33(2,3)49-32(48)38-25(15-22-12-8-5-9-13-22)29(46)37-26(16-23-17-34-20-35-23)30(47)36-24(14-21-10-6-4-7-11-21)27(43)19-50-31-39-40-41-42(31)18-28(44)45/h5,8-9,12-13,17,20-21,24-27,43H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H,34,35)(H,36,47)(H,37,46)(H,38,48)(H,44,45)/t24-,25-,26-,27-/m0/s1.

What are the key properties of 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid?

2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 713.86 g/mol, XLogP of 2.25, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 15172685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).