2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate

C37H44N4O13-2 — CID 134820412

IUPAC2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-2/b20-18+,21-19+/t28-,29-,37?/m0/s1
InChIKeyMSIKUOJWOBZEKW-UYXGXLLSSA-L
MW752.77 g/mol
LogP-0.66
Rot. Bonds23

About 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate

2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate (PubChem CID 134820412) has the molecular formula C37H44N4O13-2 and a molecular weight of 752.77 g/mol. Its IUPAC name is 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
PubChem CID134820412
Molecular FormulaC37H44N4O13-2
Molecular Weight752.77 g/mol
Exact Mass752.29
IUPAC Name2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-2/b20-18+,21-19+/t28-,29-,37?/m0/s1
InChIKeyMSIKUOJWOBZEKW-UYXGXLLSSA-L
XLogP-0.66
TPSA266.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

4-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
CID 134820164
benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate
CID 10887618
2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
CID 10952113
3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate
CID 11823826
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
CID 71407706
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate (CID 134820412) is 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate is COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate?
The InChIKey is MSIKUOJWOBZEKW-UYXGXLLSSA-L. The full InChI is InChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-2/b20-18+,21-19+/t28-,29-,37?/m0/s1.
What are the key properties of 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate?
2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate has a molecular weight of 752.77 g/mol, XLogP of -0.66, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 134820412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).