(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol

C35H47F2N5O8 — CID 175290321

IUPAC(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol
SMILESC[C@H](N)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O.OCCO
InChIInChI=1S/C33H41F2N5O6.C2H6O2/c1-19(36)30(42)40(27(32(45)46)16-28(37)41)25(31(43)44)12-13-38-29(33(2,3)4)26-14-21(23-15-22(34)10-11-24(23)35)18-39(26)17-20-8-6-5-7-9-20;3-1-2-4/h5-11,14-15,18-19,25,27,29,38H,12-13,16-17,36H2,1-4H3,(H2,37,41)(H,43,44)(H,45,46);3-4H,1-2H2/t19-,25-,27-,29-;/m0./s1
InChIKeyTVICBTVGZYXYCX-ITJGOFRZSA-N
MW703.78 g/mol
LogP2.48
Rot. Bonds16

About (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol

(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol (PubChem CID 175290321) has the molecular formula C35H47F2N5O8 and a molecular weight of 703.78 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol
PubChem CID175290321
Molecular FormulaC35H47F2N5O8
Molecular Weight703.78 g/mol
Exact Mass703.34
IUPAC Name(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol
SMILESC[C@H](N)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O.OCCO
InChIInChI=1S/C33H41F2N5O6.C2H6O2/c1-19(36)30(42)40(27(32(45)46)16-28(37)41)25(31(43)44)12-13-38-29(33(2,3)4)26-14-21(23-15-22(34)10-11-24(23)35)18-39(26)17-20-8-6-5-7-9-20;3-1-2-4/h5-11,14-15,18-19,25,27,29,38H,12-13,16-17,36H2,1-4H3,(H2,37,41)(H,43,44)(H,45,46);3-4H,1-2H2/t19-,25-,27-,29-;/m0./s1
InChIKeyTVICBTVGZYXYCX-ITJGOFRZSA-N
XLogP2.48
TPSA221.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.78
LogP ≤ 52.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175290322
(2S)-4-amino-2-[[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]-[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175290265
(2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol
CID 175398091
(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
CID 175290363
(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
3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 137440135
ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol
CID 175501285
9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
CID 149220078
(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139432835
2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
CID 140753100
(2S)-4-amino-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135177403
benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 175501289

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol (CID 175290321) is (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol is C[C@H](N)C(=O)N([C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O)[C@@H](CC(N)=O)C(=O)O.OCCO.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol?
The InChIKey is TVICBTVGZYXYCX-ITJGOFRZSA-N. The full InChI is InChI=1S/C33H41F2N5O6.C2H6O2/c1-19(36)30(42)40(27(32(45)46)16-28(37)41)25(31(43)44)12-13-38-29(33(2,3)4)26-14-21(23-15-22(34)10-11-24(23)35)18-39(26)17-20-8-6-5-7-9-20;3-1-2-4/h5-11,14-15,18-19,25,27,29,38H,12-13,16-17,36H2,1-4H3,(H2,37,41)(H,43,44)(H,45,46);3-4H,1-2H2/t19-,25-,27-,29-;/m0./s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol?
(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol has a molecular weight of 703.78 g/mol, XLogP of 2.48, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol is sourced from PubChem (CID 175290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).