4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide

C55H59N3O4S2 — CID 58721078

IUPAC4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide
SMILESCC[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C55H59N3O4S2/c1-5-48(52(61)58-49(41(4)59)38-63-54(42-24-12-6-13-25-42,43-26-14-7-15-27-43)44-28-16-8-17-29-44)57-53(62)50(56-51(60)37-36-40(2)3)39-64-55(45-30-18-9-19-31-45,46-32-20-10-21-33-46)47-34-22-11-23-35-47/h6-35,40,48-50H,5,36-39H2,1-4H3,(H,56,60)(H,57,62)(H,58,61)/t48-,49-,50-/m0/s1
InChIKeyRTOGVFOSIVNBHO-HJENIEFXSA-N
MW890.23 g/mol
LogP10.33
Rot. Bonds22

About 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide

4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide (PubChem CID 58721078) has the molecular formula C55H59N3O4S2 and a molecular weight of 890.23 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide
PubChem CID58721078
Molecular FormulaC55H59N3O4S2
Molecular Weight890.23 g/mol
Exact Mass889.39
IUPAC Name4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide
SMILESCC[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
InChIInChI=1S/C55H59N3O4S2/c1-5-48(52(61)58-49(41(4)59)38-63-54(42-24-12-6-13-25-42,43-26-14-7-15-27-43)44-28-16-8-17-29-44)57-53(62)50(56-51(60)37-36-40(2)3)39-64-55(45-30-18-9-19-31-45,46-32-20-10-21-33-46)47-34-22-11-23-35-47/h6-35,40,48-50H,5,36-39H2,1-4H3,(H,56,60)(H,57,62)(H,58,61)/t48-,49-,50-/m0/s1
InChIKeyRTOGVFOSIVNBHO-HJENIEFXSA-N
XLogP10.33
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.23
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide?
The IUPAC name of 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide (CID 58721078) is 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide.
What is the SMILES notation for 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide?
The canonical SMILES for 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide is CC[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.
What is the InChIKey of 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide?
The InChIKey is RTOGVFOSIVNBHO-HJENIEFXSA-N. The full InChI is InChI=1S/C55H59N3O4S2/c1-5-48(52(61)58-49(41(4)59)38-63-54(42-24-12-6-13-25-42,43-26-14-7-15-27-43)44-28-16-8-17-29-44)57-53(62)50(56-51(60)37-36-40(2)3)39-64-55(45-30-18-9-19-31-45,46-32-20-10-21-33-46)47-34-22-11-23-35-47/h6-35,40,48-50H,5,36-39H2,1-4H3,(H,56,60)(H,57,62)(H,58,61)/t48-,49-,50-/m0/s1.
What are the key properties of 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide?
4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide has a molecular weight of 890.23 g/mol, XLogP of 10.33, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]-3-tritylsulfanylpropan-2-yl]pentanamide is sourced from PubChem (CID 58721078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).