benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

C23H34N4O7 — CID 11113569

IUPACbenzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(O)C1=O
InChIInChI=1S/C23H34N4O7/c1-23(2,3)34-22(31)26-17(19(28)25-18-12-8-14-27(32)20(18)29)11-7-13-24-21(30)33-15-16-9-5-4-6-10-16/h4-6,9-10,17-18,32H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,28)(H,26,31)/t17-,18-/m0/s1
InChIKeyPVJBYLKOCSJECW-ROUUACIJSA-N
MW478.55 g/mol
LogP2.08
Rot. Bonds9

About benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate

benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (PubChem CID 11113569) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
PubChem CID11113569
Molecular FormulaC23H34N4O7
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Namebenzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(O)C1=O
InChIInChI=1S/C23H34N4O7/c1-23(2,3)34-22(31)26-17(19(28)25-18-12-8-14-27(32)20(18)29)11-7-13-24-21(30)33-15-16-9-5-4-6-10-16/h4-6,9-10,17-18,32H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,28)(H,26,31)/t17-,18-/m0/s1
InChIKeyPVJBYLKOCSJECW-ROUUACIJSA-N
XLogP2.08
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
CID 166376476
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate
CID 101190606
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
CID 131722052
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
CID 90826148
benzyl N-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate (CID 11113569) is benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(O)C1=O.
What is the InChIKey of benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?
The InChIKey is PVJBYLKOCSJECW-ROUUACIJSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-23(2,3)34-22(31)26-17(19(28)25-18-12-8-14-27(32)20(18)29)11-7-13-24-21(30)33-15-16-9-5-4-6-10-16/h4-6,9-10,17-18,32H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,28)(H,26,31)/t17-,18-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 11113569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).