(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

C55H75F3N6O13SSi — CID 140836100

IUPAC(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCC[Si](C)(C)C)C[C@@H]1F)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C55H75F3N6O13SSi/c1-55(2,3)52(46-28-39(42-29-41(56)12-13-43(42)57)31-61(46)30-38-10-8-7-9-11-38)64(33-40-32-62(34-44(40)58)54(72)77-26-27-79(4,5)6)51(69)37-78-36-45(53(70)71)60-47(65)16-18-73-20-22-75-24-25-76-23-21-74-19-17-59-48(66)35-63-49(67)14-15-50(63)68/h7-15,28-29,31,40,44-45,52H,16-27,30,32-37H2,1-6H3,(H,59,66)(H,60,65)(H,70,71)/t40-,44-,45-,52-/m0/s1
InChIKeyILMPNTXNZXVYRU-HGDCTXQFSA-N
MW1145.38 g/mol
LogP5.94
Rot. Bonds33

About (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 140836100) has the molecular formula C55H75F3N6O13SSi and a molecular weight of 1145.38 g/mol. Its IUPAC name is (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
PubChem CID140836100
Molecular FormulaC55H75F3N6O13SSi
Molecular Weight1145.38 g/mol
Exact Mass1144.48
IUPAC Name(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCC[Si](C)(C)C)C[C@@H]1F)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C55H75F3N6O13SSi/c1-55(2,3)52(46-28-39(42-29-41(56)12-13-43(42)57)31-61(46)30-38-10-8-7-9-11-38)64(33-40-32-62(34-44(40)58)54(72)77-26-27-79(4,5)6)51(69)37-78-36-45(53(70)71)60-47(65)16-18-73-20-22-75-24-25-76-23-21-74-19-17-59-48(66)35-63-49(67)14-15-50(63)68/h7-15,28-29,31,40,44-45,52H,16-27,30,32-37H2,1-6H3,(H,59,66)(H,60,65)(H,70,71)/t40-,44-,45-,52-/m0/s1
InChIKeyILMPNTXNZXVYRU-HGDCTXQFSA-N
XLogP5.94
TPSA224.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.38
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?
The IUPAC name of (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 140836100) is (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCC[Si](C)(C)C)C[C@@H]1F)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?
The InChIKey is ILMPNTXNZXVYRU-HGDCTXQFSA-N. The full InChI is InChI=1S/C55H75F3N6O13SSi/c1-55(2,3)52(46-28-39(42-29-41(56)12-13-43(42)57)31-61(46)30-38-10-8-7-9-11-38)64(33-40-32-62(34-44(40)58)54(72)77-26-27-79(4,5)6)51(69)37-78-36-45(53(70)71)60-47(65)16-18-73-20-22-75-24-25-76-23-21-74-19-17-59-48(66)35-63-49(67)14-15-50(63)68/h7-15,28-29,31,40,44-45,52H,16-27,30,32-37H2,1-6H3,(H,59,66)(H,60,65)(H,70,71)/t40-,44-,45-,52-/m0/s1.
What are the key properties of (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?
(2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 1145.38 g/mol, XLogP of 5.94, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R,4R)-4-fluoro-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 140836100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).