(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid

C44H58F2N8O10S — CID 142748543

IUPAC(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
SMILES[2H]N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H58F2N8O10S/c1-25(47)40(60)50-26(2)41(61)52-32(20-35(48)55)42(62)49-15-9-16-54(37(57)24-65-17-14-36(56)51-33(43(63)64)21-38(58)59)39(44(3,4)5)34-18-28(30-19-29(45)12-13-31(30)46)23-53(34)22-27-10-7-6-8-11-27/h6-8,10-13,18-19,23,25-26,32-33,39H,9,14-17,20-22,24,47H2,1-5H3,(H2,48,55)(H,49,62)(H,50,60)(H,51,56)(H,52,61)(H,58,59)(H,63,64)/t25-,26-,32-,33+,39-/m0/s1/i/hD
InChIKeyCOVXIOSCWOZRCM-FGAUNMSOSA-N
MW930.06 g/mol
LogP2.28
Rot. Bonds26

About (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid

(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid (PubChem CID 142748543) has the molecular formula C44H58F2N8O10S and a molecular weight of 930.06 g/mol. Its IUPAC name is (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
PubChem CID142748543
Molecular FormulaC44H58F2N8O10S
Molecular Weight930.06 g/mol
Exact Mass929.40
IUPAC Name(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
SMILES[2H]N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C44H58F2N8O10S/c1-25(47)40(60)50-26(2)41(61)52-32(20-35(48)55)42(62)49-15-9-16-54(37(57)24-65-17-14-36(56)51-33(43(63)64)21-38(58)59)39(44(3,4)5)34-18-28(30-19-29(45)12-13-31(30)46)23-53(34)22-27-10-7-6-8-11-27/h6-8,10-13,18-19,23,25-26,32-33,39H,9,14-17,20-22,24,47H2,1-5H3,(H2,48,55)(H,49,62)(H,50,60)(H,51,56)(H,52,61)(H,58,59)(H,63,64)/t25-,26-,32-,33+,39-/m0/s1/i/hD
InChIKeyCOVXIOSCWOZRCM-FGAUNMSOSA-N
XLogP2.28
TPSA285.35 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.06
LogP ≤ 52.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid with MolForge

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Related Compounds

(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid
CID 130469466
(3R)-4-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-(5-methylhexanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 138462255
(2S)-2-[3-[3-[2-[3-[(4-amino-4-oxobutanoyl)amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
CID 135140863
(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
CID 158068453
(2S)-2-[3-[3-[2-[[(6S)-8-amino-6-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methyl-4-oxohexanoyl]amino]-5,8-dioxooctyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
CID 161225546
2-acetamido-3-[2-[3-(2-aminopropanoylamino)propyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 135210818
4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 121428796
(2S)-2-[3-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]propanoylamino]pentanedioic acid
CID 135370294
(4S)-4-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-5-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-5-oxopentanoic acid
CID 130469428
3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 130454259
(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
4-[[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 166667599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid (CID 142748543) is (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid is [2H]N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid?
The InChIKey is COVXIOSCWOZRCM-FGAUNMSOSA-N. The full InChI is InChI=1S/C44H58F2N8O10S/c1-25(47)40(60)50-26(2)41(61)52-32(20-35(48)55)42(62)49-15-9-16-54(37(57)24-65-17-14-36(56)51-33(43(63)64)21-38(58)59)39(44(3,4)5)34-18-28(30-19-29(45)12-13-31(30)46)23-53(34)22-27-10-7-6-8-11-27/h6-8,10-13,18-19,23,25-26,32-33,39H,9,14-17,20-22,24,47H2,1-5H3,(H2,48,55)(H,49,62)(H,50,60)(H,51,56)(H,52,61)(H,58,59)(H,63,64)/t25-,26-,32-,33+,39-/m0/s1/i/hD.
What are the key properties of (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid?
(2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid has a molecular weight of 930.06 g/mol, XLogP of 2.28, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(deuterioamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]butanedioic acid is sourced from PubChem (CID 142748543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).