(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C29H41N3O10 — CID 163263406

IUPAC(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(C)C)C(=O)O
InChIInChI=1S/C29H41N3O10/c1-5-40-25(35)14-11-20(29(37)38)31-28(36)27(18(2)3)32-24(34)17-30-23(33)13-10-19-9-12-21(22(16-19)39-4)42-26-8-6-7-15-41-26/h9-10,12-13,16,18,20,26-27H,5-8,11,14-15,17H2,1-4H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/b13-10+/t20-,26?,27+/m1/s1
InChIKeyXTMQZIHEDRHDAJ-HXTBAJORSA-N
MW591.66 g/mol
LogP1.78
Rot. Bonds16

About (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 163263406) has the molecular formula C29H41N3O10 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID163263406
Molecular FormulaC29H41N3O10
Molecular Weight591.66 g/mol
Exact Mass591.28
IUPAC Name(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(C)C)C(=O)O
InChIInChI=1S/C29H41N3O10/c1-5-40-25(35)14-11-20(29(37)38)31-28(36)27(18(2)3)32-24(34)17-30-23(33)13-10-19-9-12-21(22(16-19)39-4)42-26-8-6-7-15-41-26/h9-10,12-13,16,18,20,26-27H,5-8,11,14-15,17H2,1-4H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/b13-10+/t20-,26?,27+/m1/s1
InChIKeyXTMQZIHEDRHDAJ-HXTBAJORSA-N
XLogP1.78
TPSA178.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 175449758
dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 166629012
ethyl (6E)-7-[3-methoxy-4-(oxan-2-yloxy)phenyl]-4-[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]-5-oxohepta-3,6-dienoate
CID 123526731
methyl 6-amino-2-[[(4R)-5-ethoxy-4-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoate
CID 166630653
diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
CID 175709875
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
CID 170359014
ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
CID 167034418
ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
CID 70460623
(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
CID 44582717
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558

Frequently Asked Questions

What is the IUPAC name of (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 163263406) is (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)C(C)C)C(=O)O.
What is the InChIKey of (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XTMQZIHEDRHDAJ-HXTBAJORSA-N. The full InChI is InChI=1S/C29H41N3O10/c1-5-40-25(35)14-11-20(29(37)38)31-28(36)27(18(2)3)32-24(34)17-30-23(33)13-10-19-9-12-21(22(16-19)39-4)42-26-8-6-7-15-41-26/h9-10,12-13,16,18,20,26-27H,5-8,11,14-15,17H2,1-4H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/b13-10+/t20-,26?,27+/m1/s1.
What are the key properties of (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
(2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 591.66 g/mol, XLogP of 1.78, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-ethoxy-2-[[(2S)-2-[[2-[[(E)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163263406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).