benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

C34H48N4O7 — CID 11843768

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N(O)[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C34H48N4O7/c1-8-23(6)29(35-24(7)39)33(42)38(44)30(22(4)5)32(41)37-28(21(2)3)31(40)36-27(19-25-15-11-9-12-16-25)34(43)45-20-26-17-13-10-14-18-26/h9-18,21-23,27-30,44H,8,19-20H2,1-7H3,(H,35,39)(H,36,40)(H,37,41)/t23-,27-,28-,29-,30-/m0/s1
InChIKeyYTYXFFZEWCLMJT-LTUSVDMXSA-N
MW624.78 g/mol
LogP3.39
Rot. Bonds16

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 11843768) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID11843768
Molecular FormulaC34H48N4O7
Molecular Weight624.78 g/mol
Exact Mass624.35
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N(O)[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C34H48N4O7/c1-8-23(6)29(35-24(7)39)33(42)38(44)30(22(4)5)32(41)37-28(21(2)3)31(40)36-27(19-25-15-11-9-12-16-25)34(43)45-20-26-17-13-10-14-18-26/h9-18,21-23,27-30,44H,8,19-20H2,1-7H3,(H,35,39)(H,36,40)(H,37,41)/t23-,27-,28-,29-,30-/m0/s1
InChIKeyYTYXFFZEWCLMJT-LTUSVDMXSA-N
XLogP3.39
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 175831333
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 145189762
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 71036240
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 25264343
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 3472790
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 11843768) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@H](NC(C)=O)C(=O)N(O)[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is YTYXFFZEWCLMJT-LTUSVDMXSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-8-23(6)29(35-24(7)39)33(42)38(44)30(22(4)5)32(41)37-28(21(2)3)31(40)36-27(19-25-15-11-9-12-16-25)34(43)45-20-26-17-13-10-14-18-26/h9-18,21-23,27-30,44H,8,19-20H2,1-7H3,(H,35,39)(H,36,40)(H,37,41)/t23-,27-,28-,29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 624.78 g/mol, XLogP of 3.39, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11843768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).