benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H29N3O4 — CID 42927187

IUPACbenzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-16(2)21(27-24(30)31-15-18-6-4-3-5-7-18)23(29)25-14-17-8-12-20(13-9-17)26-22(28)19-10-11-19/h3-9,12-13,16,19,21H,10-11,14-15H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyHPCGNCMYGBVPMF-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.60
Rot. Bonds9

About benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 42927187) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID42927187
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebenzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C24H29N3O4/c1-16(2)21(27-24(30)31-15-18-6-4-3-5-7-18)23(29)25-14-17-8-12-20(13-9-17)26-22(28)19-10-11-19/h3-9,12-13,16,19,21H,10-11,14-15H2,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyHPCGNCMYGBVPMF-UHFFFAOYSA-N
XLogP3.60
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
CID 55939341
N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24682816
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
N-[4-[1-(benzylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46584043
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 42927187) is benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HPCGNCMYGBVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16(2)21(27-24(30)31-15-18-6-4-3-5-7-18)23(29)25-14-17-8-12-20(13-9-17)26-22(28)19-10-11-19/h3-9,12-13,16,19,21H,10-11,14-15H2,1-2H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 42927187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).