(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

C23H26N6O7 — CID 142666742

IUPAC(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NN)cc1)c1ccccc1
InChIInChI=1S/C23H26N6O7/c1-36-22(34)20(15-5-3-2-4-6-15)29-21(33)17(11-19(31)32)28-18(30)13-25-23(35)27-16-9-7-14(8-10-16)12-26-24/h2-10,12,17,20H,11,13,24H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H2,25,27,35)/t17-,20-/m0/s1
InChIKeyXHPCAIZVDHFIFO-PXNSSMCTSA-N
MW498.50 g/mol
LogP0.09
Rot. Bonds11

About (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 142666742) has the molecular formula C23H26N6O7 and a molecular weight of 498.50 g/mol. Its IUPAC name is (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID142666742
Molecular FormulaC23H26N6O7
Molecular Weight498.50 g/mol
Exact Mass498.19
IUPAC Name(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NN)cc1)c1ccccc1
InChIInChI=1S/C23H26N6O7/c1-36-22(34)20(15-5-3-2-4-6-15)29-21(33)17(11-19(31)32)28-18(30)13-25-23(35)27-16-9-7-14(8-10-16)12-26-24/h2-10,12,17,20H,11,13,24H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H2,25,27,35)/t17-,20-/m0/s1
InChIKeyXHPCAIZVDHFIFO-PXNSSMCTSA-N
XLogP0.09
TPSA201.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid
CID 142666751
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
CID 15234496
3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
CID 67877386
ethyl 3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 67877425
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate
CID 88642235
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-methanehydrazonoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 67644480
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 174221258

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (CID 142666742) is (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Nc1ccc(C=NN)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is XHPCAIZVDHFIFO-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H26N6O7/c1-36-22(34)20(15-5-3-2-4-6-15)29-21(33)17(11-19(31)32)28-18(30)13-25-23(35)27-16-9-7-14(8-10-16)12-26-24/h2-10,12,17,20H,11,13,24H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H2,25,27,35)/t17-,20-/m0/s1.
What are the key properties of (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 498.50 g/mol, XLogP of 0.09, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142666742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).