methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C28H36N4O7S — CID 100985476

IUPACmethyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O7S/c1-18(29-24(33)19(2)30-28(37)39-16-21-13-9-6-10-14-21)25(34)31-22(15-20-11-7-5-8-12-20)26(35)32-23(17-40-4)27(36)38-3/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,33)(H,30,37)(H,31,34)(H,32,35)/t18-,19-,22-,23-/m0/s1
InChIKeyHHWNMFDHVXWMMR-ZZTDLJEGSA-N
MW572.68 g/mol
LogP1.55
Rot. Bonds14

About methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 100985476) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID100985476
Molecular FormulaC28H36N4O7S
Molecular Weight572.68 g/mol
Exact Mass572.23
IUPAC Namemethyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O7S/c1-18(29-24(33)19(2)30-28(37)39-16-21-13-9-6-10-14-21)25(34)31-22(15-20-11-7-5-8-12-20)26(35)32-23(17-40-4)27(36)38-3/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,33)(H,30,37)(H,31,34)(H,32,35)/t18-,19-,22-,23-/m0/s1
InChIKeyHHWNMFDHVXWMMR-ZZTDLJEGSA-N
XLogP1.55
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 165342342

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 100985476) is methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is HHWNMFDHVXWMMR-ZZTDLJEGSA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-18(29-24(33)19(2)30-28(37)39-16-21-13-9-6-10-14-21)25(34)31-22(15-20-11-7-5-8-12-20)26(35)32-23(17-40-4)27(36)38-3/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,33)(H,30,37)(H,31,34)(H,32,35)/t18-,19-,22-,23-/m0/s1.
What are the key properties of methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 572.68 g/mol, XLogP of 1.55, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 100985476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).