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

C36H41N4O13-3 — CID 134820164

IUPAC4-[[(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
SMILESO=C(CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-])N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-3/b19-17+,20-18+/t27-,28-/m0/s1
InChIKeyNJZHNIXLUZOOST-KIPNRVANSA-K
MW737.74 g/mol
LogP-2.08
Rot. Bonds23

About 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

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 (PubChem CID 134820164) has the molecular formula C36H41N4O13-3 and a molecular weight of 737.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID134820164
Molecular FormulaC36H41N4O13-3
Molecular Weight737.74 g/mol
Exact Mass737.27
IUPAC Name4-[[(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
SMILESO=C(CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-])N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-3/b19-17+,20-18+/t27-,28-/m0/s1
InChIKeyNJZHNIXLUZOOST-KIPNRVANSA-K
XLogP-2.08
TPSA279.90 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 5-2.08
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 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 with MolForge

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Related Compounds

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
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
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
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54396377
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
CID 71407706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-])C(=O)[O-])N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)[O-].
What is the InChIKey of 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?
The InChIKey is NJZHNIXLUZOOST-KIPNRVANSA-K. The full InChI is InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-3/b19-17+,20-18+/t27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 737.74 g/mol, XLogP of -2.08, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134820164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).