2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C22H41N3O5S2 — CID 122432672

IUPAC2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C22H41N3O5S2/c1-14(2)12-19(21(28)23-17(16(5)26)8-10-31-6)24-20(27)18(9-11-32-7)25-22(29)30-13-15(3)4/h14-15,17-19H,8-13H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyUMRDFRGJMABLCK-UHFFFAOYSA-N
MW491.72 g/mol
LogP2.85
Rot. Bonds16

About 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 122432672) has the molecular formula C22H41N3O5S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID122432672
Molecular FormulaC22H41N3O5S2
Molecular Weight491.72 g/mol
Exact Mass491.25
IUPAC Name2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C22H41N3O5S2/c1-14(2)12-19(21(28)23-17(16(5)26)8-10-31-6)24-20(27)18(9-11-32-7)25-22(29)30-13-15(3)4/h14-15,17-19H,8-13H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyUMRDFRGJMABLCK-UHFFFAOYSA-N
XLogP2.85
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-(1-methylsulfanyl-4-oxopentan-3-yl)carbamate
CID 122432676
2-methylpropyl N-[1-[[1-[[1-[[1-[(2,6-dimethyl-3-oxoheptan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 144804423
2-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88741441
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
2-methylpropyl N-[1-[[1-[[1-[(1-amino-7-methyl-6-oxononan-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 144804450
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
N-(5-methyl-2-oxohexan-3-yl)-2-(2-methylsulfanylethyl)-4-oxopentanamide
CID 158769923
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296409

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 122432672) is 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)OCC(C)C)C(C)=O.
What is the InChIKey of 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UMRDFRGJMABLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O5S2/c1-14(2)12-19(21(28)23-17(16(5)26)8-10-31-6)24-20(27)18(9-11-32-7)25-22(29)30-13-15(3)4/h14-15,17-19H,8-13H2,1-7H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 491.72 g/mol, XLogP of 2.85, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122432672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).