(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium

C22H31N6O6+ — CID 10838249

IUPAC(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium
SMILESCC(C)C[C@H](NC(=O)[C@H](C/C(O)=C\[N+]#N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C22H30N6O6/c1-12(2)9-16(22(34)28-18(13(3)29)19(23)31)27-21(33)17(10-15(30)11-25-24)26-20(32)14-7-5-4-6-8-14/h4-8,11-13,16-18,29H,9-10H2,1-3H3,(H5-,23,26,27,28,30,31,32,33,34)/p+1/b15-11+/t13-,16+,17+,18+/m1/s1
InChIKeyOEHCGNFSLHYDNM-RXNVSCROSA-O
MW475.53 g/mol
LogP0.31
Rot. Bonds12

About (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium

(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium (PubChem CID 10838249) has the molecular formula C22H31N6O6+ and a molecular weight of 475.53 g/mol. Its IUPAC name is (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium.

Molecular Properties

Compound Name(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium
PubChem CID10838249
Molecular FormulaC22H31N6O6+
Molecular Weight475.53 g/mol
Exact Mass475.23
IUPAC Name(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium
SMILESCC(C)C[C@H](NC(=O)[C@H](C/C(O)=C\[N+]#N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C22H30N6O6/c1-12(2)9-16(22(34)28-18(13(3)29)19(23)31)27-21(33)17(10-15(30)11-25-24)26-20(32)14-7-5-4-6-8-14/h4-8,11-13,16-18,29H,9-10H2,1-3H3,(H5-,23,26,27,28,30,31,32,33,34)/p+1/b15-11+/t13-,16+,17+,18+/m1/s1
InChIKeyOEHCGNFSLHYDNM-RXNVSCROSA-O
XLogP0.31
TPSA199.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxopentan-2-yl]benzamide
CID 10551444
N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide
CID 15513626
(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 167012827
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917
(2S)-2-[[(2S)-2-[(2-hydroxybenzoyl)amino]-4-methylpentanoyl]amino]butanediamide
CID 131850946
(Z,3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxybut-1-ene-1-diazonium
CID 11017854
2-[[(2R)-2-benzamido-4-methylpentanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxooct-7-en-4-yl]butanediamide
CID 143226607
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 73346920
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 54085387
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317

Frequently Asked Questions

What is the IUPAC name of (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The IUPAC name of (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium (CID 10838249) is (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium.
What is the SMILES notation for (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The canonical SMILES for (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium is CC(C)C[C@H](NC(=O)[C@H](C/C(O)=C\[N+]#N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The InChIKey is OEHCGNFSLHYDNM-RXNVSCROSA-O. The full InChI is InChI=1S/C22H30N6O6/c1-12(2)9-16(22(34)28-18(13(3)29)19(23)31)27-21(33)17(10-15(30)11-25-24)26-20(32)14-7-5-4-6-8-14/h4-8,11-13,16-18,29H,9-10H2,1-3H3,(H5-,23,26,27,28,30,31,32,33,34)/p+1/b15-11+/t13-,16+,17+,18+/m1/s1.
What are the key properties of (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium?
(E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium has a molecular weight of 475.53 g/mol, XLogP of 0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-5-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-benzamido-2-hydroxy-5-oxopent-1-ene-1-diazonium is sourced from PubChem (CID 10838249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).