6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid

C57H82F2N12O13S — CID 154948813

IUPAC6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCNC(=O)C(N)CCN(C(=O)CO)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C57H82F2N12O13S/c1-33(2)47(67-44(73)19-10-7-13-25-70-45(74)29-43(53(70)79)85-32-39(61)54(80)81)52(78)65-40(18-14-24-64-56(62)84)51(77)66-41(55(82)83)17-11-12-23-63-50(76)38(60)22-26-69(46(75)31-72)49(57(3,4)5)48-35(27-34-15-8-6-9-16-34)30-71(68-48)42-28-36(58)20-21-37(42)59/h6,8-9,15-16,20-21,28,30,33,38-41,43,47,49,72H,7,10-14,17-19,22-27,29,31-32,60-61H2,1-5H3,(H,63,76)(H,65,78)(H,66,77)(H,67,73)(H,80,81)(H,82,83)(H3,62,64,84)/t38?,39-,40?,41?,43?,47-,49?/m0/s1
InChIKeyAQQYUICTVJYEMF-RMPXMICTSA-N
MW1213.42 g/mol
LogP2.13
Rot. Bonds36

About 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid

6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid (PubChem CID 154948813) has the molecular formula C57H82F2N12O13S and a molecular weight of 1213.42 g/mol. Its IUPAC name is 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid
PubChem CID154948813
Molecular FormulaC57H82F2N12O13S
Molecular Weight1213.42 g/mol
Exact Mass1212.58
IUPAC Name6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCNC(=O)C(N)CCN(C(=O)CO)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C57H82F2N12O13S/c1-33(2)47(67-44(73)19-10-7-13-25-70-45(74)29-43(53(70)79)85-32-39(61)54(80)81)52(78)65-40(18-14-24-64-56(62)84)51(77)66-41(55(82)83)17-11-12-23-63-50(76)38(60)22-26-69(46(75)31-72)49(57(3,4)5)48-35(27-34-15-8-6-9-16-34)30-71(68-48)42-28-36(58)20-21-37(42)59/h6,8-9,15-16,20-21,28,30,33,38-41,43,47,49,72H,7,10-14,17-19,22-27,29,31-32,60-61H2,1-5H3,(H,63,76)(H,65,78)(H,66,77)(H,67,73)(H,80,81)(H,82,83)(H3,62,64,84)/t38?,39-,40?,41?,43?,47-,49?/m0/s1
InChIKeyAQQYUICTVJYEMF-RMPXMICTSA-N
XLogP2.13
TPSA393.90 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.42
LogP ≤ 52.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 158748699
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 135140753
6-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 145215788
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 135140788
6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 145215797
6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 145215796
(2S)-6-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 135140771
(2S)-5-[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-[[(2S)-2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 135196533
(2R)-2-amino-3-[1-[4-[[(2R,5S)-5-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxohexanoyl]amino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 149215875
(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 175107974
(2R)-2-amino-3-[1-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
CID 161191680
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-2-[[2-[(2-bromoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 135140822

Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid (CID 154948813) is 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCNC(=O)C(N)CCN(C(=O)CO)C(c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid?
The InChIKey is AQQYUICTVJYEMF-RMPXMICTSA-N. The full InChI is InChI=1S/C57H82F2N12O13S/c1-33(2)47(67-44(73)19-10-7-13-25-70-45(74)29-43(53(70)79)85-32-39(61)54(80)81)52(78)65-40(18-14-24-64-56(62)84)51(77)66-41(55(82)83)17-11-12-23-63-50(76)38(60)22-26-69(46(75)31-72)49(57(3,4)5)48-35(27-34-15-8-6-9-16-34)30-71(68-48)42-28-36(58)20-21-37(42)59/h6,8-9,15-16,20-21,28,30,33,38-41,43,47,49,72H,7,10-14,17-19,22-27,29,31-32,60-61H2,1-5H3,(H,63,76)(H,65,78)(H,66,77)(H,67,73)(H,80,81)(H,82,83)(H3,62,64,84)/t38?,39-,40?,41?,43?,47-,49?/m0/s1.
What are the key properties of 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid?
6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 1213.42 g/mol, XLogP of 2.13, 36 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-amino-4-[[1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[2-[[(2S)-2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 154948813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).