(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid

C52H66N6O12S2 — CID 44563792

IUPAC(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H66N6O12S2/c1-36(2)29-42(49(62)56-41(48(53)61)30-37-15-7-3-8-16-37)57-50(63)44(54-46(59)32-69-39-19-11-5-12-20-39)34-71-27-25-67-23-24-68-26-28-72-35-45(55-47(60)33-70-40-21-13-6-14-22-40)51(64)58-43(52(65)66)31-38-17-9-4-10-18-38/h3-22,36,41-45H,23-35H2,1-2H3,(H2,53,61)(H,54,59)(H,55,60)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t41-,42-,43-,44-,45-/m0/s1
InChIKeyYPMKCRNDLZHJAZ-JAUPIYOJSA-N
MW1031.26 g/mol
LogP3.17
Rot. Bonds35

About (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 44563792) has the molecular formula C52H66N6O12S2 and a molecular weight of 1031.26 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID44563792
Molecular FormulaC52H66N6O12S2
Molecular Weight1031.26 g/mol
Exact Mass1030.42
IUPAC Name(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H66N6O12S2/c1-36(2)29-42(49(62)56-41(48(53)61)30-37-15-7-3-8-16-37)57-50(63)44(54-46(59)32-69-39-19-11-5-12-20-39)34-71-27-25-67-23-24-68-26-28-72-35-45(55-47(60)33-70-40-21-13-6-14-22-40)51(64)58-43(52(65)66)31-38-17-9-4-10-18-38/h3-22,36,41-45H,23-35H2,1-2H3,(H2,53,61)(H,54,59)(H,55,60)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t41-,42-,43-,44-,45-/m0/s1
InChIKeyYPMKCRNDLZHJAZ-JAUPIYOJSA-N
XLogP3.17
TPSA262.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.26
LogP ≤ 53.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 44563792) is (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YPMKCRNDLZHJAZ-JAUPIYOJSA-N. The full InChI is InChI=1S/C52H66N6O12S2/c1-36(2)29-42(49(62)56-41(48(53)61)30-37-15-7-3-8-16-37)57-50(63)44(54-46(59)32-69-39-19-11-5-12-20-39)34-71-27-25-67-23-24-68-26-28-72-35-45(55-47(60)33-70-40-21-13-6-14-22-40)51(64)58-43(52(65)66)31-38-17-9-4-10-18-38/h3-22,36,41-45H,23-35H2,1-2H3,(H2,53,61)(H,54,59)(H,55,60)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t41-,42-,43-,44-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1031.26 g/mol, XLogP of 3.17, 35 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[(2-phenoxyacetyl)amino]propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 44563792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).