prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C32H45N5O9 — CID 10189660

IUPACprop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H45N5O9/c1-8-13-22(26(39)28(41)33-17-24(38)45-16-9-2)34-27(40)23-19-36(18-21-14-11-10-12-15-21)31(44)37(23)29(42)25(20(3)4)35-30(43)46-32(5,6)7/h9-12,14-15,20,22-23,25H,2,8,13,16-19H2,1,3-7H3,(H,33,41)(H,34,40)(H,35,43)
InChIKeyMZFQCWCRVDAITR-UHFFFAOYSA-N
MW643.74 g/mol
LogP2.07
Rot. Bonds15

About prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate

prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 10189660) has the molecular formula C32H45N5O9 and a molecular weight of 643.74 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate
PubChem CID10189660
Molecular FormulaC32H45N5O9
Molecular Weight643.74 g/mol
Exact Mass643.32
IUPAC Nameprop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H45N5O9/c1-8-13-22(26(39)28(41)33-17-24(38)45-16-9-2)34-27(40)23-19-36(18-21-14-11-10-12-15-21)31(44)37(23)29(42)25(20(3)4)35-30(43)46-32(5,6)7/h9-12,14-15,20,22-23,25H,2,8,13,16-19H2,1,3-7H3,(H,33,41)(H,34,40)(H,35,43)
InChIKeyMZFQCWCRVDAITR-UHFFFAOYSA-N
XLogP2.07
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
CID 23644923
tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10141494
1-benzyl-3-(2-cyclohexylpropanoyl)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 59978694
prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 58605992
(4S)-4-amino-5-[[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59906301
phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 59978696
1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 91514793
tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 23521168
1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
CID 20748871
tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 59992849
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 10189660) is prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate is C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The InChIKey is MZFQCWCRVDAITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O9/c1-8-13-22(26(39)28(41)33-17-24(38)45-16-9-2)34-27(40)23-19-36(18-21-14-11-10-12-15-21)31(44)37(23)29(42)25(20(3)4)35-30(43)46-32(5,6)7/h9-12,14-15,20,22-23,25H,2,8,13,16-19H2,1,3-7H3,(H,33,41)(H,34,40)(H,35,43).
What are the key properties of prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 643.74 g/mol, XLogP of 2.07, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[3-[[1-benzyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 10189660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).