(2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol

C40H54F2N6O11 — CID 175290368

About (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol

(2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol (PubChem CID 175290368) has the molecular formula C40H54F2N6O11 and a molecular weight of 832.90 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol
• PubChem CID: 175290368
• Molecular Formula: C40H54F2N6O11
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.38
• IUPAC Name: (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol
• SMILES: CC(C)(C)[C@@H](NCC[C@H](N[C@@H](CC(N)=O)C(=O)O)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.OCCO
• InChI: InChI=1S/C38H48F2N6O9.C2H6O2/c1-38(2,3)34(30-17-23(25-18-24(39)9-10-26(25)40)21-46(30)20-22-7-5-4-6-8-22)42-15-13-27(44-29(37(54)55)19-31(41)47)35(51)43-16-14-32(48)45-28(36(52)53)11-12-33(49)50;3-1-2-4/h4-10,17-18,21,27-29,34,42,44H,11-16,19-20H2,1-3H3,(H2,41,47)(H,43,51)(H,45,48)(H,49,50)(H,52,53)(H,54,55);3-4H,1-2H2/t27-,28-,29-,34-;/m0./s1
• InChIKey: FKUXYGNZPUADBO-TVTDCCKGSA-N
• XLogP: 1.75
• TPSA: 282.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol?

The IUPAC name of (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol (CID 175290368) is (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol.

What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol?

The canonical SMILES for (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol is CC(C)(C)[C@@H](NCC[C@H](N[C@@H](CC(N)=O)C(=O)O)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.OCCO.

What is the InChIKey of (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol?

The InChIKey is FKUXYGNZPUADBO-TVTDCCKGSA-N. The full InChI is InChI=1S/C38H48F2N6O9.C2H6O2/c1-38(2,3)34(30-17-23(25-18-24(39)9-10-26(25)40)21-46(30)20-22-7-5-4-6-8-22)42-15-13-27(44-29(37(54)55)19-31(41)47)35(51)43-16-14-32(48)45-28(36(52)53)11-12-33(49)50;3-1-2-4/h4-10,17-18,21,27-29,34,42,44H,11-16,19-20H2,1-3H3,(H2,41,47)(H,43,51)(H,45,48)(H,49,50)(H,52,53)(H,54,55);3-4H,1-2H2/t27-,28-,29-,34-;/m0./s1.

What are the key properties of (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol?

(2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol has a molecular weight of 832.90 g/mol, XLogP of 1.75, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol is sourced from PubChem (CID 175290368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).