methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate

C23H34N2O6S — CID 126658240

IUPACmethyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)CCC(C)C(=O)[C@@H](CCSC)NC(=O)OC)c1ccccc1
InChIInChI=1S/C23H34N2O6S/c1-15(20(26)18(13-14-32-5)24-22(28)30-3)11-12-16(2)21(27)19(25-23(29)31-4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,11-14H2,1-5H3,(H,24,28)(H,25,29)/t15?,16?,18-,19+/m1/s1
InChIKeyGVMBMOOXMFIUJI-HWMSQKFYSA-N
MW466.60 g/mol
LogP3.75
Rot. Bonds13

About methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate

methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate (PubChem CID 126658240) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate
PubChem CID126658240
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Namemethyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)CCC(C)C(=O)[C@@H](CCSC)NC(=O)OC)c1ccccc1
InChIInChI=1S/C23H34N2O6S/c1-15(20(26)18(13-14-32-5)24-22(28)30-3)11-12-16(2)21(27)19(25-23(29)31-4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,11-14H2,1-5H3,(H,24,28)(H,25,29)/t15?,16?,18-,19+/m1/s1
InChIKeyGVMBMOOXMFIUJI-HWMSQKFYSA-N
XLogP3.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 163665638
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
CID 3820685
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030189
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate?
The IUPAC name of methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate (CID 126658240) is methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate is COC(=O)N[C@H](C(=O)C(C)CCC(C)C(=O)[C@@H](CCSC)NC(=O)OC)c1ccccc1.
What is the InChIKey of methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate?
The InChIKey is GVMBMOOXMFIUJI-HWMSQKFYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-15(20(26)18(13-14-32-5)24-22(28)30-3)11-12-16(2)21(27)19(25-23(29)31-4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,11-14H2,1-5H3,(H,24,28)(H,25,29)/t15?,16?,18-,19+/m1/s1.
What are the key properties of methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate?
methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate has a molecular weight of 466.60 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,10S)-10-(methoxycarbonylamino)-5,8-dimethyl-1-methylsulfanyl-4,9-dioxo-10-phenyldecan-3-yl]carbamate is sourced from PubChem (CID 126658240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).