(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid

C35H46F2N6O6S — CID 121428682

IUPAC(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CSC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C35H46F2N6O6S/c1-35(2,3)32(29-15-23(25-16-24(36)9-10-26(25)37)18-42(29)17-22-7-5-4-6-8-22)43(31(46)19-44)14-11-27(38)33(47)41-13-12-40-30(45)21-50-20-28(39)34(48)49/h4-10,15-16,18,27-28,32,44H,11-14,17,19-21,38-39H2,1-3H3,(H,40,45)(H,41,47)(H,48,49)/t27-,28-,32-/m0/s1
InChIKeyXBXOMWPBIMEYAS-HPSLPFNASA-N
MW716.85 g/mol
LogP2.48
Rot. Bonds18

About (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 121428682) has the molecular formula C35H46F2N6O6S and a molecular weight of 716.85 g/mol. Its IUPAC name is (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID121428682
Molecular FormulaC35H46F2N6O6S
Molecular Weight716.85 g/mol
Exact Mass716.32
IUPAC Name(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CSC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C35H46F2N6O6S/c1-35(2,3)32(29-15-23(25-16-24(36)9-10-26(25)37)18-42(29)17-22-7-5-4-6-8-22)43(31(46)19-44)14-11-27(38)33(47)41-13-12-40-30(45)21-50-20-28(39)34(48)49/h4-10,15-16,18,27-28,32,44H,11-14,17,19-21,38-39H2,1-3H3,(H,40,45)(H,41,47)(H,48,49)/t27-,28-,32-/m0/s1
InChIKeyXBXOMWPBIMEYAS-HPSLPFNASA-N
XLogP2.48
TPSA193.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 121428682) is (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CSC[C@H](N)C(=O)O)C(=O)CO.
What is the InChIKey of (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XBXOMWPBIMEYAS-HPSLPFNASA-N. The full InChI is InChI=1S/C35H46F2N6O6S/c1-35(2,3)32(29-15-23(25-16-24(36)9-10-26(25)37)18-42(29)17-22-7-5-4-6-8-22)43(31(46)19-44)14-11-27(38)33(47)41-13-12-40-30(45)21-50-20-28(39)34(48)49/h4-10,15-16,18,27-28,32,44H,11-14,17,19-21,38-39H2,1-3H3,(H,40,45)(H,41,47)(H,48,49)/t27-,28-,32-/m0/s1.
What are the key properties of (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 716.85 g/mol, XLogP of 2.48, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[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]ethylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 121428682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).