(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid

C62H87F2N9O14S2Si — CID 140836134

IUPAC(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CNC(=O)CSC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C62H87F2N9O14S2Si/c1-39(2)55(70-49(74)19-14-11-15-26-72-52(77)22-23-53(72)78)58(81)67-40(3)57(80)65-25-16-27-73(56(62(4,5)6)48-31-42(44-32-43(63)20-21-45(44)64)35-71(48)34-41-17-12-10-13-18-41)54(79)38-88-29-24-50(75)68-46(59(82)83)33-66-51(76)37-89-36-47(60(84)85)69-61(86)87-28-30-90(7,8)9/h10,12-13,17-18,20-23,31-32,35,39-40,46-47,55-56H,11,14-16,19,24-30,33-34,36-38H2,1-9H3,(H,65,80)(H,66,76)(H,67,81)(H,68,75)(H,69,86)(H,70,74)(H,82,83)(H,84,85)/t40-,46+,47-,55-,56-/m0/s1
InChIKeyLKBLFKUNEOOCLD-NRTNUCJSSA-N
MW1312.64 g/mol
LogP6.09
Rot. Bonds38

About (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid

(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid (PubChem CID 140836134) has the molecular formula C62H87F2N9O14S2Si and a molecular weight of 1312.64 g/mol. Its IUPAC name is (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid
PubChem CID140836134
Molecular FormulaC62H87F2N9O14S2Si
Molecular Weight1312.64 g/mol
Exact Mass1311.56
IUPAC Name(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CNC(=O)CSC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C62H87F2N9O14S2Si/c1-39(2)55(70-49(74)19-14-11-15-26-72-52(77)22-23-53(72)78)58(81)67-40(3)57(80)65-25-16-27-73(56(62(4,5)6)48-31-42(44-32-43(63)20-21-45(44)64)35-71(48)34-41-17-12-10-13-18-41)54(79)38-88-29-24-50(75)68-46(59(82)83)33-66-51(76)37-89-36-47(60(84)85)69-61(86)87-28-30-90(7,8)9/h10,12-13,17-18,20-23,31-32,35,39-40,46-47,55-56H,11,14-16,19,24-30,33-34,36-38H2,1-9H3,(H,65,80)(H,66,76)(H,67,81)(H,68,75)(H,69,86)(H,70,74)(H,82,83)(H,84,85)/t40-,46+,47-,55-,56-/m0/s1
InChIKeyLKBLFKUNEOOCLD-NRTNUCJSSA-N
XLogP6.09
TPSA321.05 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.64
LogP ≤ 56.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid (CID 140836134) is (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CSCCC(=O)N[C@H](CNC(=O)CSC[C@H](NC(=O)OCC[Si](C)(C)C)C(=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-[[(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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid?
The InChIKey is LKBLFKUNEOOCLD-NRTNUCJSSA-N. The full InChI is InChI=1S/C62H87F2N9O14S2Si/c1-39(2)55(70-49(74)19-14-11-15-26-72-52(77)22-23-53(72)78)58(81)67-40(3)57(80)65-25-16-27-73(56(62(4,5)6)48-31-42(44-32-43(63)20-21-45(44)64)35-71(48)34-41-17-12-10-13-18-41)54(79)38-88-29-24-50(75)68-46(59(82)83)33-66-51(76)37-89-36-47(60(84)85)69-61(86)87-28-30-90(7,8)9/h10,12-13,17-18,20-23,31-32,35,39-40,46-47,55-56H,11,14-16,19,24-30,33-34,36-38H2,1-9H3,(H,65,80)(H,66,76)(H,67,81)(H,68,75)(H,69,86)(H,70,74)(H,82,83)(H,84,85)/t40-,46+,47-,55-,56-/m0/s1.
What are the key properties of (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid?
(2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid has a molecular weight of 1312.64 g/mol, XLogP of 6.09, 38 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[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]-3-[[2-[(2R)-2-carboxy-2-(2-trimethylsilylethoxycarbonylamino)ethyl]sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 140836134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).