propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate

C20H32N2O5S — CID 141407013

IUPACpropan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)CC(C)NC(=O)C(CC(C)C)NC(=O)OC(C)C)cc1
InChIInChI=1S/C20H32N2O5S/c1-13(2)11-18(22-20(24)27-14(3)4)19(23)21-16(6)12-28(25,26)17-9-7-15(5)8-10-17/h7-10,13-14,16,18H,11-12H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyXSDMDJPMZJLPKX-UHFFFAOYSA-N
MW412.55 g/mol
LogP2.82
Rot. Bonds9

About propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate

propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 141407013) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate
PubChem CID141407013
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Namepropan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)CC(C)NC(=O)C(CC(C)C)NC(=O)OC(C)C)cc1
InChIInChI=1S/C20H32N2O5S/c1-13(2)11-18(22-20(24)27-14(3)4)19(23)21-16(6)12-28(25,26)17-9-7-15(5)8-10-17/h7-10,13-14,16,18H,11-12H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyXSDMDJPMZJLPKX-UHFFFAOYSA-N
XLogP2.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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propan-2-yl N-[1-[1-(3-chlorophenoxy)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
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ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
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(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
1-(furan-2-ylmethyl)-3-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]urea
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4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate (CID 141407013) is propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate is Cc1ccc(S(=O)(=O)CC(C)NC(=O)C(CC(C)C)NC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is XSDMDJPMZJLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-13(2)11-18(22-20(24)27-14(3)4)19(23)21-16(6)12-28(25,26)17-9-7-15(5)8-10-17/h7-10,13-14,16,18H,11-12H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate?
propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 412.55 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-methyl-1-[1-(4-methylphenyl)sulfonylpropan-2-ylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 141407013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).