methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate

C25H28N4O4 — CID 54529650

IUPACmethyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)N[C@@H](CNC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H28N4O4/c1-25(26,14-18-15-27-20-11-7-6-10-19(18)20)24(32)28-16-21(17-8-4-3-5-9-17)29-22(30)12-13-23(31)33-2/h3-13,15,21,27H,14,16,26H2,1-2H3,(H,28,32)(H,29,30)/t21-,25+/m0/s1
InChIKeyYVPFMUCLOMREPQ-SQJMNOBHSA-N
MW448.52 g/mol
LogP2.13
Rot. Bonds9

About methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate

methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate (PubChem CID 54529650) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
PubChem CID54529650
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)N[C@@H](CNC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C25H28N4O4/c1-25(26,14-18-15-27-20-11-7-6-10-19(18)20)24(32)28-16-21(17-8-4-3-5-9-17)29-22(30)12-13-23(31)33-2/h3-13,15,21,27H,14,16,26H2,1-2H3,(H,28,32)(H,29,30)/t21-,25+/m0/s1
InChIKeyYVPFMUCLOMREPQ-SQJMNOBHSA-N
XLogP2.13
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl]amino]propan-2-yl]carbamic acid
CID 67684517
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 67671736
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 15673182
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 57218079
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate
CID 175106415
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate (CID 54529650) is methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)N[C@@H](CNC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate?
The InChIKey is YVPFMUCLOMREPQ-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(26,14-18-15-27-20-11-7-6-10-19(18)20)24(32)28-16-21(17-8-4-3-5-9-17)29-22(30)12-13-23(31)33-2/h3-13,15,21,27H,14,16,26H2,1-2H3,(H,28,32)(H,29,30)/t21-,25+/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate?
methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 54529650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).