ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate

C27H37N3O6 — CID 134973670

IUPACethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)C(=O)C(C)=C(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C27H37N3O6/c1-8-15-27(24(33)35-9-2)22(31)18(3)21(30(27)7)17-28-23(32)20(16-19-13-11-10-12-14-19)29-25(34)36-26(4,5)6/h8,10-14,20H,1,9,15-17H2,2-7H3,(H,28,32)(H,29,34)/t20-,27+/m0/s1
InChIKeyAFBJOZPYBQHMIQ-CCLHPLFOSA-N
MW499.61 g/mol
LogP2.91
Rot. Bonds10

About ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate

ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate (PubChem CID 134973670) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate
PubChem CID134973670
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nameethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)C(=O)C(C)=C(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N1C
InChIInChI=1S/C27H37N3O6/c1-8-15-27(24(33)35-9-2)22(31)18(3)21(30(27)7)17-28-23(32)20(16-19-13-11-10-12-14-19)29-25(34)36-26(4,5)6/h8,10-14,20H,1,9,15-17H2,2-7H3,(H,28,32)(H,29,34)/t20-,27+/m0/s1
InChIKeyAFBJOZPYBQHMIQ-CCLHPLFOSA-N
XLogP2.91
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate (CID 134973670) is ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate is C=CC[C@]1(C(=O)OCC)C(=O)C(C)=C(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N1C.
What is the InChIKey of ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is AFBJOZPYBQHMIQ-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-8-15-27(24(33)35-9-2)22(31)18(3)21(30(27)7)17-28-23(32)20(16-19-13-11-10-12-14-19)29-25(34)36-26(4,5)6/h8,10-14,20H,1,9,15-17H2,2-7H3,(H,28,32)(H,29,34)/t20-,27+/m0/s1.
What are the key properties of ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate?
ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1,4-dimethyl-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]-3-oxo-2-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 134973670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).