benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H28N4O4 — CID 26262502

IUPACbenzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C22H28N4O4/c1-15(2)19(23-22(29)30-14-16-9-6-5-7-10-16)21(28)25-24-20(27)17-11-8-12-18(13-17)26(3)4/h5-13,15,19H,14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyNGLLGXUOAOJMMS-IBGZPJMESA-N
MW412.49 g/mol
LogP2.46
Rot. Bonds7

About benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 26262502) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID26262502
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namebenzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C22H28N4O4/c1-15(2)19(23-22(29)30-14-16-9-6-5-7-10-16)21(28)25-24-20(27)17-11-8-12-18(13-17)26(3)4/h5-13,15,19H,14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyNGLLGXUOAOJMMS-IBGZPJMESA-N
XLogP2.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
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benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
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benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 26262502) is benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NGLLGXUOAOJMMS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)19(23-22(29)30-14-16-9-6-5-7-10-16)21(28)25-24-20(27)17-11-8-12-18(13-17)26(3)4/h5-13,15,19H,14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 26262502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).