benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate

C24H30N4O4 — CID 118184500

IUPACbenzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate
SMILESCC(C(=O)Nc1ccc(CO)cc1)C1=NC([C@@H](NC(=O)OCc2ccccc2)C(C)C)N1
InChIInChI=1S/C24H30N4O4/c1-15(2)20(26-24(31)32-14-18-7-5-4-6-8-18)22-27-21(28-22)16(3)23(30)25-19-11-9-17(13-29)10-12-19/h4-12,15-16,20,22,29H,13-14H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t16?,20-/m0/s1
InChIKeyCXKFOJHINFNGIP-FZCLLLDFSA-N
MW438.53 g/mol
LogP3.03
Rot. Bonds9

About benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate

benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate (PubChem CID 118184500) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate
PubChem CID118184500
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namebenzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate
SMILESCC(C(=O)Nc1ccc(CO)cc1)C1=NC([C@@H](NC(=O)OCc2ccccc2)C(C)C)N1
InChIInChI=1S/C24H30N4O4/c1-15(2)20(26-24(31)32-14-18-7-5-4-6-8-18)22-27-21(28-22)16(3)23(30)25-19-11-9-17(13-29)10-12-19/h4-12,15-16,20,22,29H,13-14H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t16?,20-/m0/s1
InChIKeyCXKFOJHINFNGIP-FZCLLLDFSA-N
XLogP3.03
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxypropanamide
CID 64792798
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benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
CID 139650639
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
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CID 34596309
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[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
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benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate (CID 118184500) is benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate is CC(C(=O)Nc1ccc(CO)cc1)C1=NC([C@@H](NC(=O)OCc2ccccc2)C(C)C)N1.
What is the InChIKey of benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate?
The InChIKey is CXKFOJHINFNGIP-FZCLLLDFSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15(2)20(26-24(31)32-14-18-7-5-4-6-8-18)22-27-21(28-22)16(3)23(30)25-19-11-9-17(13-29)10-12-19/h4-12,15-16,20,22,29H,13-14H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t16?,20-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate?
benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 118184500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).