benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C25H33N3O5 — CID 18711713

IUPACbenzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CO
InChIInChI=1S/C25H33N3O5/c1-3-10-21(28-25(32)33-17-20-13-8-5-9-14-20)23(30)27-22(24(31)26-18(2)16-29)15-19-11-6-4-7-12-19/h4-9,11-14,18,21-22,29H,3,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyQNJNQIWGZRDPAY-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.31
Rot. Bonds12

About benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 18711713) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID18711713
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namebenzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CO
InChIInChI=1S/C25H33N3O5/c1-3-10-21(28-25(32)33-17-20-13-8-5-9-14-20)23(30)27-22(24(31)26-18(2)16-29)15-19-11-6-4-7-12-19/h4-9,11-14,18,21-22,29H,3,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyQNJNQIWGZRDPAY-UHFFFAOYSA-N
XLogP2.31
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 18711713) is benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CCCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CO.
What is the InChIKey of benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is QNJNQIWGZRDPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-3-10-21(28-25(32)33-17-20-13-8-5-9-14-20)23(30)27-22(24(31)26-18(2)16-29)15-19-11-6-4-7-12-19/h4-9,11-14,18,21-22,29H,3,10,15-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,32).
What are the key properties of benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18711713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).