benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H28N4O6 — CID 11844932

IUPACbenzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C23H28N4O6/c1-14(2)20(25-23(31)33-13-16-8-6-5-7-9-16)22(30)27-26-21(29)18-12-17(24-15(3)28)10-11-19(18)32-4/h5-12,14,20H,13H2,1-4H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyQRPNNHTXGWGFPG-FQEVSTJZSA-N
MW456.50 g/mol
LogP2.37
Rot. Bonds8

About benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11844932) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11844932
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Namebenzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C23H28N4O6/c1-14(2)20(25-23(31)33-13-16-8-6-5-7-9-16)22(30)27-26-21(29)18-12-17(24-15(3)28)10-11-19(18)32-4/h5-12,14,20H,13H2,1-4H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyQRPNNHTXGWGFPG-FQEVSTJZSA-N
XLogP2.37
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(5R)-6-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-5-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-6-oxohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11844932) is benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(C)=O)cc1C(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QRPNNHTXGWGFPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-14(2)20(25-23(31)33-13-16-8-6-5-7-9-16)22(30)27-26-21(29)18-12-17(24-15(3)28)10-11-19(18)32-4/h5-12,14,20H,13H2,1-4H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 456.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11844932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).