(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C23H30N4O8 — CID 163789149

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C23H30N4O8/c1-13(2)19(26-23(33)34-4)21(31)25-16(12-15-8-6-5-7-9-15)20(30)24-14(3)22(32)35-27-17(28)10-11-18(27)29/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,33)/t14-,16?,19-/m0/s1
InChIKeyMVEDPJPCVOJPTR-SXUUOERCSA-N
MW490.51 g/mol
LogP0.21
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 163789149) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID163789149
Molecular FormulaC23H30N4O8
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(C)C
InChIInChI=1S/C23H30N4O8/c1-13(2)19(26-23(33)34-4)21(31)25-16(12-15-8-6-5-7-9-15)20(30)24-14(3)22(32)35-27-17(28)10-11-18(27)29/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,33)/t14-,16?,19-/m0/s1
InChIKeyMVEDPJPCVOJPTR-SXUUOERCSA-N
XLogP0.21
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134827096
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14521288
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514
benzyl 2-[[2-[[2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14211504
(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 11670373
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 175698151

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 163789149) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is COC(=O)N[C@H](C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)ON1C(=O)CCC1=O)C(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is MVEDPJPCVOJPTR-SXUUOERCSA-N. The full InChI is InChI=1S/C23H30N4O8/c1-13(2)19(26-23(33)34-4)21(31)25-16(12-15-8-6-5-7-9-15)20(30)24-14(3)22(32)35-27-17(28)10-11-18(27)29/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,33)/t14-,16?,19-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 490.51 g/mol, XLogP of 0.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 163789149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).