[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid

C22H33N3O7S2 — CID 21074947

IUPAC[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCSCCC(NC(=O)OCc1ccccc1)C(=O)NC1CCC(NC(=O)O)CC1CS(C)(=O)=O
InChIInChI=1S/C22H33N3O7S2/c1-33-11-10-19(25-22(29)32-13-15-6-4-3-5-7-15)20(26)24-18-9-8-17(23-21(27)28)12-16(18)14-34(2,30)31/h3-7,16-19,23H,8-14H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyIIVNNAAEQDMZMF-UHFFFAOYSA-N
MW515.65 g/mol
LogP2.00
Rot. Bonds11

About [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid

[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid (PubChem CID 21074947) has the molecular formula C22H33N3O7S2 and a molecular weight of 515.65 g/mol. Its IUPAC name is [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
PubChem CID21074947
Molecular FormulaC22H33N3O7S2
Molecular Weight515.65 g/mol
Exact Mass515.18
IUPAC Name[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCSCCC(NC(=O)OCc1ccccc1)C(=O)NC1CCC(NC(=O)O)CC1CS(C)(=O)=O
InChIInChI=1S/C22H33N3O7S2/c1-33-11-10-19(25-22(29)32-13-15-6-4-3-5-7-15)20(26)24-18-9-8-17(23-21(27)28)12-16(18)14-34(2,30)31/h3-7,16-19,23H,8-14H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyIIVNNAAEQDMZMF-UHFFFAOYSA-N
XLogP2.00
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid with MolForge

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 68766231
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074943
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 56628438

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid (CID 21074947) is [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid is CSCCC(NC(=O)OCc1ccccc1)C(=O)NC1CCC(NC(=O)O)CC1CS(C)(=O)=O.
What is the InChIKey of [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid?
The InChIKey is IIVNNAAEQDMZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7S2/c1-33-11-10-19(25-22(29)32-13-15-6-4-3-5-7-15)20(26)24-18-9-8-17(23-21(27)28)12-16(18)14-34(2,30)31/h3-7,16-19,23H,8-14H2,1-2H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid?
[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid has a molecular weight of 515.65 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 21074947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).