methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate

C20H35N3O6 — CID 135210896

IUPACmethyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C20H35N3O6/c1-11(2)7-15(19(26)28-5)22-17(24)13-9-21-10-14(13)18(25)23-16(8-12(3)4)20(27)29-6/h11-16,21H,7-10H2,1-6H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+/m1/s1
InChIKeyGKWMTJPQEUYFLZ-WCVJEAGWSA-N
MW413.52 g/mol
LogP0.23
Rot. Bonds10

About methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 135210896) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
PubChem CID135210896
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Namemethyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C20H35N3O6/c1-11(2)7-15(19(26)28-5)22-17(24)13-9-21-10-14(13)18(25)23-16(8-12(3)4)20(27)29-6/h11-16,21H,7-10H2,1-6H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+/m1/s1
InChIKeyGKWMTJPQEUYFLZ-WCVJEAGWSA-N
XLogP0.23
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[(2-methylcyclopropanecarbonyl)amino]pentanoate
CID 43404380
methyl 4-methyl-2-(piperidine-3-carbonylamino)pentanoate
CID 43704259
4-methyl-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]pentanoic acid
CID 114084816
methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 163573089
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
(2R,5S)-5-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944697
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[[(1S,2R,3S,4R)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-4-methylpentanoate
CID 100916146
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
methyl (2S)-4-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 68798809
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate (CID 135210896) is methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is GKWMTJPQEUYFLZ-WCVJEAGWSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-11(2)7-15(19(26)28-5)22-17(24)13-9-21-10-14(13)18(25)23-16(8-12(3)4)20(27)29-6/h11-16,21H,7-10H2,1-6H3,(H,22,24)(H,23,25)/t13-,14-,15+,16+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 413.52 g/mol, XLogP of 0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 135210896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).