benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid

C23H34N4O6 — CID 137497754

IUPACbenzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(=O)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O6/c1-14(2)11-18(21(30)26-25-20(29)16(5)28)24-22(31)19(12-15(3)4)27(23(32)33)13-17-9-7-6-8-10-17/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33)/t18-,19-/m0/s1
InChIKeyGGOUWBPGRDFGMJ-OALUTQOASA-N
MW462.55 g/mol
LogP1.85
Rot. Bonds11

About benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid

benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 137497754) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
PubChem CID137497754
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Namebenzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(=O)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O6/c1-14(2)11-18(21(30)26-25-20(29)16(5)28)24-22(31)19(12-15(3)4)27(23(32)33)13-17-9-7-6-8-10-17/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33)/t18-,19-/m0/s1
InChIKeyGGOUWBPGRDFGMJ-OALUTQOASA-N
XLogP1.85
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 175904796
benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 67863540
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
CID 156595848
(2S)-2-(2,2-dibenzylhydrazinyl)-4-methylpentanoic acid
CID 72736743
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
benzyl-[1-[[1-hydroxy-4-phenyl-1-[4-[[(1R)-1-phenylethyl]carbamoyl]-1,3-oxazol-2-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 54158626
(2S)-2-[carboxy-[2-[(2,2-diphenylacetyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 70084837
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (CID 137497754) is benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid is CC(=O)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GGOUWBPGRDFGMJ-OALUTQOASA-N. The full InChI is InChI=1S/C23H34N4O6/c1-14(2)11-18(21(30)26-25-20(29)16(5)28)24-22(31)19(12-15(3)4)27(23(32)33)13-17-9-7-6-8-10-17/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,24,31)(H,25,29)(H,26,30)(H,32,33)/t18-,19-/m0/s1.
What are the key properties of benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid?
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 462.55 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 137497754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).