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

C31H47N5O10 — CID 166630653

IUPACmethyl 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
SMILESCCOC(=O)[C@@H](CCC(=O)NC(CCCCN)C(=O)OC)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIInChI=1S/C31H47N5O10/c1-6-46-31(43)22(12-15-26(39)34-21(30(42)45-5)9-7-8-16-32)35-29(41)28(19(2)3)36-27(40)18-33-25(38)14-11-20-10-13-23(37)24(17-20)44-4/h10-11,13-14,17,19,21-22,28,37H,6-9,12,15-16,18,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/b14-11+/t21?,22-,28+/m1/s1
InChIKeyOYNPOYHWXQPREH-NYDMZULMSA-N
MW649.74 g/mol
LogP0.29
Rot. Bonds20

About 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

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 (PubChem CID 166630653) has the molecular formula C31H47N5O10 and a molecular weight of 649.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID166630653
Molecular FormulaC31H47N5O10
Molecular Weight649.74 g/mol
Exact Mass649.33
IUPAC Namemethyl 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
SMILESCCOC(=O)[C@@H](CCC(=O)NC(CCCCN)C(=O)OC)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C
InChIInChI=1S/C31H47N5O10/c1-6-46-31(43)22(12-15-26(39)34-21(30(42)45-5)9-7-8-16-32)35-29(41)28(19(2)3)36-27(40)18-33-25(38)14-11-20-10-13-23(37)24(17-20)44-4/h10-11,13-14,17,19,21-22,28,37H,6-9,12,15-16,18,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/b14-11+/t21?,22-,28+/m1/s1
InChIKeyOYNPOYHWXQPREH-NYDMZULMSA-N
XLogP0.29
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 166629012
dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 175449758
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
CID 170359014
diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 163263435
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
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
(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
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
CID 167034418
methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate
CID 102301054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](CCC(=O)NC(CCCCN)C(=O)OC)NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C.
What is the InChIKey of 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?
The InChIKey is OYNPOYHWXQPREH-NYDMZULMSA-N. The full InChI is InChI=1S/C31H47N5O10/c1-6-46-31(43)22(12-15-26(39)34-21(30(42)45-5)9-7-8-16-32)35-29(41)28(19(2)3)36-27(40)18-33-25(38)14-11-20-10-13-23(37)24(17-20)44-4/h10-11,13-14,17,19,21-22,28,37H,6-9,12,15-16,18,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,41)(H,36,40)/b14-11+/t21?,22-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 649.74 g/mol, XLogP of 0.29, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166630653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).