N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide

C22H34N2O5S — CID 70049982

IUPACN-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
SMILESCCCCC(NC(=O)C(CC(=O)CS(=O)(=O)C(C)(C)C)Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H34N2O5S/c1-5-6-12-19(20(23)26)24-21(27)17(13-16-10-8-7-9-11-16)14-18(25)15-30(28,29)22(2,3)4/h7-11,17,19H,5-6,12-15H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyDPDDIEQBGWJLIJ-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.18
Rot. Bonds12

About N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide

N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide (PubChem CID 70049982) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
PubChem CID70049982
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC NameN-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
SMILESCCCCC(NC(=O)C(CC(=O)CS(=O)(=O)C(C)(C)C)Cc1ccccc1)C(N)=O
InChIInChI=1S/C22H34N2O5S/c1-5-6-12-19(20(23)26)24-21(27)17(13-16-10-8-7-9-11-16)14-18(25)15-30(28,29)22(2,3)4/h7-11,17,19H,5-6,12-15H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyDPDDIEQBGWJLIJ-UHFFFAOYSA-N
XLogP2.18
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
N-(1-amino-3-phenylpropan-2-yl)-2-ethylhexanamide
CID 63755951
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
CID 162151964
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10100616
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide?
The IUPAC name of N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide (CID 70049982) is N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide.
What is the SMILES notation for N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide?
The canonical SMILES for N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide is CCCCC(NC(=O)C(CC(=O)CS(=O)(=O)C(C)(C)C)Cc1ccccc1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide?
The InChIKey is DPDDIEQBGWJLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-5-6-12-19(20(23)26)24-21(27)17(13-16-10-8-7-9-11-16)14-18(25)15-30(28,29)22(2,3)4/h7-11,17,19H,5-6,12-15H2,1-4H3,(H2,23,26)(H,24,27).
What are the key properties of N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide?
N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide has a molecular weight of 438.59 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide is sourced from PubChem (CID 70049982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).