(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C39H52N6O10S — CID 122432898

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C39H52N6O10S/c1-26(2)22-31(43-35(49)29(41-25-46)19-21-56-3)36(50)44-32(23-27-12-6-4-7-13-27)37(51)42-30(38(52)55-45-33(47)17-18-34(45)48)16-10-11-20-40-39(53)54-24-28-14-8-5-9-15-28/h4-9,12-15,25-26,29-32H,10-11,16-24H2,1-3H3,(H,40,53)(H,41,46)(H,42,51)(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1
InChIKeyMSUFRTHRWSMGII-YDPTYEFTSA-N
MW796.94 g/mol
LogP2.30
Rot. Bonds24

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 122432898) has the molecular formula C39H52N6O10S and a molecular weight of 796.94 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID122432898
Molecular FormulaC39H52N6O10S
Molecular Weight796.94 g/mol
Exact Mass796.35
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C39H52N6O10S/c1-26(2)22-31(43-35(49)29(41-25-46)19-21-56-3)36(50)44-32(23-27-12-6-4-7-13-27)37(51)42-30(38(52)55-45-33(47)17-18-34(45)48)16-10-11-20-40-39(53)54-24-28-14-8-5-9-15-28/h4-9,12-15,25-26,29-32H,10-11,16-24H2,1-3H3,(H,40,53)(H,41,46)(H,42,51)(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1
InChIKeyMSUFRTHRWSMGII-YDPTYEFTSA-N
XLogP2.30
TPSA218.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
CID 124928898
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 122432898) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is MSUFRTHRWSMGII-YDPTYEFTSA-N. The full InChI is InChI=1S/C39H52N6O10S/c1-26(2)22-31(43-35(49)29(41-25-46)19-21-56-3)36(50)44-32(23-27-12-6-4-7-13-27)37(51)42-30(38(52)55-45-33(47)17-18-34(45)48)16-10-11-20-40-39(53)54-24-28-14-8-5-9-15-28/h4-9,12-15,25-26,29-32H,10-11,16-24H2,1-3H3,(H,40,53)(H,41,46)(H,42,51)(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 796.94 g/mol, XLogP of 2.30, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 122432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).