3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid

C37H50F2N4O7S — CID 134174628

About 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid

3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid (PubChem CID 134174628) has the molecular formula C37H50F2N4O7S and a molecular weight of 732.89 g/mol. Its IUPAC name is 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid
• PubChem CID: 134174628
• Molecular Formula: C37H50F2N4O7S
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.34
• IUPAC Name: 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCCS(C)(C)C)C(=O)NCCC(=O)O)C(=O)CO
• InChI: InChI=1S/C37H50F2N4O7S/c1-37(2,3)34(31-20-26(28-21-27(38)12-13-29(28)39)23-42(31)22-25-10-8-7-9-11-25)43(32(45)24-44)17-15-30(35(48)40-16-14-33(46)47)41-36(49)50-18-19-51(4,5)6/h7-13,20-21,23,30,34,44H,14-19,22,24H2,1-6H3,(H,40,48)(H,41,49)(H,46,47)/t30-,34-/m0/s1
• InChIKey: LBKYTZUQJCYDPB-NHZFLZHXSA-N
• XLogP: 5.16
• TPSA: 150.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid (CID 134174628) is 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCCS(C)(C)C)C(=O)NCCC(=O)O)C(=O)CO.

What is the InChIKey of 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid?

The InChIKey is LBKYTZUQJCYDPB-NHZFLZHXSA-N. The full InChI is InChI=1S/C37H50F2N4O7S/c1-37(2,3)34(31-20-26(28-21-27(38)12-13-29(28)39)23-42(31)22-25-10-8-7-9-11-25)43(32(45)24-44)17-15-30(35(48)40-16-14-33(46)47)41-36(49)50-18-19-51(4,5)6/h7-13,20-21,23,30,34,44H,14-19,22,24H2,1-6H3,(H,40,48)(H,41,49)(H,46,47)/t30-,34-/m0/s1.

What are the key properties of 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid?

3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid has a molecular weight of 732.89 g/mol, XLogP of 5.16, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 134174628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).