methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate

C21H35N3O7S2 — CID 70928007

IUPACmethyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC(C(N)=O)C[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)C1
InChIInChI=1S/C21H35N3O7S2/c1-30-20(28)15(5-7-32-3)23-18(26)13-9-12(17(22)25)10-14(11-13)19(27)24-16(6-8-33-4)21(29)31-2/h12-16H,5-11H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t12?,13-,14+,15-,16-/m0/s1
InChIKeyMZXCWQGXBIJDEB-AQBKWJQSSA-N
MW505.66 g/mol
LogP0.33
Rot. Bonds13

About methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70928007) has the molecular formula C21H35N3O7S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID70928007
Molecular FormulaC21H35N3O7S2
Molecular Weight505.66 g/mol
Exact Mass505.19
IUPAC Namemethyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC(C(N)=O)C[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)C1
InChIInChI=1S/C21H35N3O7S2/c1-30-20(28)15(5-7-32-3)23-18(26)13-9-12(17(22)25)10-14(11-13)19(27)24-16(6-8-33-4)21(29)31-2/h12-16H,5-11H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t12?,13-,14+,15-,16-/m0/s1
InChIKeyMZXCWQGXBIJDEB-AQBKWJQSSA-N
XLogP0.33
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
methyl (2S)-2-[[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 96564557
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
methyl (2R)-2-[[(2R,3S)-3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 124719979
methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
CID 161225910
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104979110
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate (CID 70928007) is methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC(C(N)=O)C[C@H](C(=O)N[C@@H](CCSC)C(=O)OC)C1.
What is the InChIKey of methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MZXCWQGXBIJDEB-AQBKWJQSSA-N. The full InChI is InChI=1S/C21H35N3O7S2/c1-30-20(28)15(5-7-32-3)23-18(26)13-9-12(17(22)25)10-14(11-13)19(27)24-16(6-8-33-4)21(29)31-2/h12-16H,5-11H2,1-4H3,(H2,22,25)(H,23,26)(H,24,27)/t12?,13-,14+,15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 505.66 g/mol, XLogP of 0.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,5S)-3-carbamoyl-5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70928007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).