2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid

C38H47N7O5 — CID 144813515

About 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid

2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid (PubChem CID 144813515) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
• PubChem CID: 144813515
• Molecular Formula: C38H47N7O5
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.36
• IUPAC Name: 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
• SMILES: Cc1cc(C)c(-c2ccc(C[C@@H](CNc3ccc(-c4nn[nH]n4)cc3)NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cc2)cc1C(=O)O
• InChI: InChI=1S/C38H47N7O5/c1-23-18-24(2)33(36(47)48)20-32(23)27-10-6-25(7-11-27)19-31(22-39-30-16-14-28(15-17-30)34-42-44-45-43-34)41-35(46)29-12-8-26(9-13-29)21-40-37(49)50-38(3,4)5/h6-7,10-11,14-18,20,26,29,31,39H,8-9,12-13,19,21-22H2,1-5H3,(H,40,49)(H,41,46)(H,47,48)(H,42,43,44,45)/t26?,29?,31-/m0/s1
• InChIKey: YNHZJOWMOHYOBF-RKQLGKQKSA-N
• XLogP: 6.32
• TPSA: 171.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?

The IUPAC name of 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid (CID 144813515) is 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid.

What is the SMILES notation for 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?

The canonical SMILES for 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid is Cc1cc(C)c(-c2ccc(C[C@@H](CNc3ccc(-c4nn[nH]n4)cc3)NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cc2)cc1C(=O)O.

What is the InChIKey of 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?

The InChIKey is YNHZJOWMOHYOBF-RKQLGKQKSA-N. The full InChI is InChI=1S/C38H47N7O5/c1-23-18-24(2)33(36(47)48)20-32(23)27-10-6-25(7-11-27)19-31(22-39-30-16-14-28(15-17-30)34-42-44-45-43-34)41-35(46)29-12-8-26(9-13-29)21-40-37(49)50-38(3,4)5/h6-7,10-11,14-18,20,26,29,31,39H,8-9,12-13,19,21-22H2,1-5H3,(H,40,49)(H,41,46)(H,47,48)(H,42,43,44,45)/t26?,29?,31-/m0/s1.

What are the key properties of 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid?

2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid has a molecular weight of 681.84 g/mol, XLogP of 6.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 144813515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).