4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

C39H52F2N6O9S — CID 121412785

IUPAC4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO
InChIInChI=1S/C39H52F2N6O9S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-46(31)20-24-7-5-4-6-8-24)47(34(50)22-48)14-11-29(42)36(51)45-13-16-56-15-12-44-33(49)19-32(38(54)55)57-23-30(43)37(52)53/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,49)(H,45,51)(H,52,53)(H,54,55)/t29-,30-,32?,35-/m0/s1
InChIKeyGAUPRLGLYKYJDK-QKZYMNDFSA-N
MW818.94 g/mol
LogP2.34
Rot. Bonds23

About 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid

4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (PubChem CID 121412785) has the molecular formula C39H52F2N6O9S and a molecular weight of 818.94 g/mol. Its IUPAC name is 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
PubChem CID121412785
Molecular FormulaC39H52F2N6O9S
Molecular Weight818.94 g/mol
Exact Mass818.35
IUPAC Name4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO
InChIInChI=1S/C39H52F2N6O9S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-46(31)20-24-7-5-4-6-8-24)47(34(50)22-48)14-11-29(42)36(51)45-13-16-56-15-12-44-33(49)19-32(38(54)55)57-23-30(43)37(52)53/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,49)(H,45,51)(H,52,53)(H,54,55)/t29-,30-,32?,35-/m0/s1
InChIKeyGAUPRLGLYKYJDK-QKZYMNDFSA-N
XLogP2.34
TPSA239.54 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 52.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid (CID 121412785) is 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCOCCNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.
What is the InChIKey of 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
The InChIKey is GAUPRLGLYKYJDK-QKZYMNDFSA-N. The full InChI is InChI=1S/C39H52F2N6O9S/c1-39(2,3)35(31-17-25(27-18-26(40)9-10-28(27)41)21-46(31)20-24-7-5-4-6-8-24)47(34(50)22-48)14-11-29(42)36(51)45-13-16-56-15-12-44-33(49)19-32(38(54)55)57-23-30(43)37(52)53/h4-10,17-18,21,29-30,32,35,48H,11-16,19-20,22-23,42-43H2,1-3H3,(H,44,49)(H,45,51)(H,52,53)(H,54,55)/t29-,30-,32?,35-/m0/s1.
What are the key properties of 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid?
4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid has a molecular weight of 818.94 g/mol, XLogP of 2.34, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethoxy]ethylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 121412785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).