benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

C38H36N2O8S — CID 58130367

IUPACbenzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCC(C)[C@H](NC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H36N2O8S/c1-25(2)34(36(42)39-30(22-26-14-6-3-7-15-26)37(43)47-23-27-16-8-4-9-17-27)40-38(44)48-24-32-33(28-18-10-5-11-19-28)35(41)29-20-12-13-21-31(29)49(32,45)46/h3-21,25,30,34H,22-24H2,1-2H3,(H,39,42)(H,40,44)/t30-,34-/m0/s1
InChIKeyZWFIJGKMMOACSP-NHZFLZHXSA-N
MW680.78 g/mol
LogP5.29
Rot. Bonds12

About benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 58130367) has the molecular formula C38H36N2O8S and a molecular weight of 680.78 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
PubChem CID58130367
Molecular FormulaC38H36N2O8S
Molecular Weight680.78 g/mol
Exact Mass680.22
IUPAC Namebenzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCC(C)[C@H](NC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H36N2O8S/c1-25(2)34(36(42)39-30(22-26-14-6-3-7-15-26)37(43)47-23-27-16-8-4-9-17-27)40-38(44)48-24-32-33(28-18-10-5-11-19-28)35(41)29-20-12-13-21-31(29)49(32,45)46/h3-21,25,30,34H,22-24H2,1-2H3,(H,39,42)(H,40,44)/t30-,34-/m0/s1
InChIKeyZWFIJGKMMOACSP-NHZFLZHXSA-N
XLogP5.29
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate
CID 58130377
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 67600346
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134827096
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[3-methyl-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89392312
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (CID 58130367) is benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is CC(C)[C@H](NC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is ZWFIJGKMMOACSP-NHZFLZHXSA-N. The full InChI is InChI=1S/C38H36N2O8S/c1-25(2)34(36(42)39-30(22-26-14-6-3-7-15-26)37(43)47-23-27-16-8-4-9-17-27)40-38(44)48-24-32-33(28-18-10-5-11-19-28)35(41)29-20-12-13-21-31(29)49(32,45)46/h3-21,25,30,34H,22-24H2,1-2H3,(H,39,42)(H,40,44)/t30-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 680.78 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-methyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58130367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).