(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane

C108H149F4N15O27 — CID 160759565

IUPAC(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
SMILESCC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(C)[C@H](CC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C55H76F2N8O13.C51H67F2N7O14.C2H6/c1-32(2)26-43(62-50(73)35(5)63(9)53(76)34(4)59-45(68)17-13-14-33(3)67)52(75)61-41(51(74)58-24-22-46(69)60-42(54(77)78)20-21-48(71)72)23-25-65(47(70)31-66)49(55(6,7)8)44-27-37(39-28-38(56)18-19-40(39)57)30-64(44)29-36-15-11-10-12-16-36;1-29(2)35(24-34(62)25-55-41(63)15-17-45(68)69)48(71)56-30(3)47(70)58-38(49(72)54-20-18-42(64)57-39(50(73)74)14-16-44(66)67)19-21-60(43(65)28-61)46(51(4,5)6)40-22-32(36-23-33(52)12-13-37(36)53)27-59(40)26-31-10-8-7-9-11-31;1-2/h10-12,15-16,18-19,27-28,30,32,34-35,41-43,49,66H,13-14,17,20-26,29,31H2,1-9H3,(H,58,74)(H,59,68)(H,60,69)(H,61,75)(H,62,73)(H,71,72)(H,77,78);7-13,22-23,27,29-30,35,38-39,46,61H,14-21,24-26,28H2,1-6H3,(H,54,72)(H,55,63)(H,56,71)(H,57,64)(H,58,70)(H,66,67)(H,68,69)(H,73,74);1-2H3/t34-,35-,41-,42+,43-,49-;30-,35-,38-,39+,46-;/m00./s1
InChIKeyRXWNCPVYOQIFGN-XVPMFYRYSA-N
MW2165.45 g/mol
LogP7.80
Rot. Bonds61

About (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane

(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane (PubChem CID 160759565) has the molecular formula C108H149F4N15O27 and a molecular weight of 2165.45 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane.

Molecular Properties

Compound Name(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
PubChem CID160759565
Molecular FormulaC108H149F4N15O27
Molecular Weight2165.45 g/mol
Exact Mass2164.07
IUPAC Name(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
SMILESCC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(C)[C@H](CC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C55H76F2N8O13.C51H67F2N7O14.C2H6/c1-32(2)26-43(62-50(73)35(5)63(9)53(76)34(4)59-45(68)17-13-14-33(3)67)52(75)61-41(51(74)58-24-22-46(69)60-42(54(77)78)20-21-48(71)72)23-25-65(47(70)31-66)49(55(6,7)8)44-27-37(39-28-38(56)18-19-40(39)57)30-64(44)29-36-15-11-10-12-16-36;1-29(2)35(24-34(62)25-55-41(63)15-17-45(68)69)48(71)56-30(3)47(70)58-38(49(72)54-20-18-42(64)57-39(50(73)74)14-16-44(66)67)19-21-60(43(65)28-61)46(51(4,5)6)40-22-32(36-23-33(52)12-13-37(36)53)27-59(40)26-31-10-8-7-9-11-31;1-2/h10-12,15-16,18-19,27-28,30,32,34-35,41-43,49,66H,13-14,17,20-26,29,31H2,1-9H3,(H,58,74)(H,59,68)(H,60,69)(H,61,75)(H,62,73)(H,71,72)(H,77,78);7-13,22-23,27,29-30,35,38-39,46,61H,14-21,24-26,28H2,1-6H3,(H,54,72)(H,55,63)(H,56,71)(H,57,64)(H,58,70)(H,66,67)(H,68,69)(H,73,74);1-2H3/t34-,35-,41-,42+,43-,49-;30-,35-,38-,39+,46-;/m00./s1
InChIKeyRXWNCPVYOQIFGN-XVPMFYRYSA-N
XLogP7.80
TPSA622.89 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds61
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002165.45
LogP ≤ 57.80
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Analyze (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane with MolForge

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Related Compounds

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
CID 161080788
(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(7-carboxy-6,6-dimethyl-4-oxoheptanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 163621951
(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-(5-oxohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 157085079
(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 157348359
(2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
CID 167342935
4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane
CID 158068452
(2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 175694615
4-[[5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;ethane
CID 157379970
(2R)-2-[3-[[(2S)-2-[(4-amino-4-hydroxybutanoyl)amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 171621510
(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 130454185
(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
CID 146220276
CID 163669110
CID 163669110

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane (CID 160759565) is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane.
What is the SMILES notation for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The canonical SMILES for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.CC(C)[C@H](CC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
The InChIKey is RXWNCPVYOQIFGN-XVPMFYRYSA-N. The full InChI is InChI=1S/C55H76F2N8O13.C51H67F2N7O14.C2H6/c1-32(2)26-43(62-50(73)35(5)63(9)53(76)34(4)59-45(68)17-13-14-33(3)67)52(75)61-41(51(74)58-24-22-46(69)60-42(54(77)78)20-21-48(71)72)23-25-65(47(70)31-66)49(55(6,7)8)44-27-37(39-28-38(56)18-19-40(39)57)30-64(44)29-36-15-11-10-12-16-36;1-29(2)35(24-34(62)25-55-41(63)15-17-45(68)69)48(71)56-30(3)47(70)58-38(49(72)54-20-18-42(64)57-39(50(73)74)14-16-44(66)67)19-21-60(43(65)28-61)46(51(4,5)6)40-22-32(36-23-33(52)12-13-37(36)53)27-59(40)26-31-10-8-7-9-11-31;1-2/h10-12,15-16,18-19,27-28,30,32,34-35,41-43,49,66H,13-14,17,20-26,29,31H2,1-9H3,(H,58,74)(H,59,68)(H,60,69)(H,61,75)(H,62,73)(H,71,72)(H,77,78);7-13,22-23,27,29-30,35,38-39,46,61H,14-21,24-26,28H2,1-6H3,(H,54,72)(H,55,63)(H,56,71)(H,57,64)(H,58,70)(H,66,67)(H,68,69)(H,73,74);1-2H3/t34-,35-,41-,42+,43-,49-;30-,35-,38-,39+,46-;/m00./s1.
What are the key properties of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?
(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane has a molecular weight of 2165.45 g/mol, XLogP of 7.80, 61 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-5-(3-carboxypropanoylamino)-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is sourced from PubChem (CID 160759565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).