methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate

C21H30N4O5 — CID 10319862

IUPACmethyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N1C(=O)N[C@@H](Cc2ccccc2)[C@@H]1C(N)=O
InChIInChI=1S/C21H30N4O5/c1-12(2)10-16(19(27)23-13(3)20(28)30-4)25-17(18(22)26)15(24-21(25)29)11-14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,22,26)(H,23,27)(H,24,29)/t13-,15-,16-,17+/m0/s1
InChIKeyLHQNHSAMBPDPPW-QSPRXWTASA-N
MW418.49 g/mol
LogP0.57
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 10319862) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate
PubChem CID10319862
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N1C(=O)N[C@@H](Cc2ccccc2)[C@@H]1C(N)=O
InChIInChI=1S/C21H30N4O5/c1-12(2)10-16(19(27)23-13(3)20(28)30-4)25-17(18(22)26)15(24-21(25)29)11-14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,22,26)(H,23,27)(H,24,29)/t13-,15-,16-,17+/m0/s1
InChIKeyLHQNHSAMBPDPPW-QSPRXWTASA-N
XLogP0.57
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387
methyl (2S)-2-[(1S,5S,8aR)-1-benzyl-5-(2-methylpropyl)-3,6-dioxo-2,5,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]propanoate
CID 11111854
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate
CID 10452323
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
2-(3-benzyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-cyclohexyl-4-methylpentanamide
CID 18338652
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 10319862) is methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N1C(=O)N[C@@H](Cc2ccccc2)[C@@H]1C(N)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is LHQNHSAMBPDPPW-QSPRXWTASA-N. The full InChI is InChI=1S/C21H30N4O5/c1-12(2)10-16(19(27)23-13(3)20(28)30-4)25-17(18(22)26)15(24-21(25)29)11-14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11H2,1-4H3,(H2,22,26)(H,23,27)(H,24,29)/t13-,15-,16-,17+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 418.49 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(4S,5R)-4-benzyl-5-carbamoyl-2-oxoimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 10319862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).