benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate

C28H43N3O6 — CID 54099227

IUPACbenzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O
InChIInChI=1S/C28H43N3O6/c1-28(2,3)37-26(34)30-23(17-20-11-6-4-7-12-20)25(33)29-22-15-10-16-31(18-24(22)32)27(35)36-19-21-13-8-5-9-14-21/h5,8-9,13-14,20,22-24,32H,4,6-7,10-12,15-19H2,1-3H3,(H,29,33)(H,30,34)/t22?,23-,24?/m0/s1
InChIKeyMZJHMHRCXWQWNI-WLXPTCNVSA-N
MW517.67 g/mol
LogP4.13
Rot. Bonds7

About benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate

benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate (PubChem CID 54099227) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
PubChem CID54099227
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Namebenzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O
InChIInChI=1S/C28H43N3O6/c1-28(2,3)37-26(34)30-23(17-20-11-6-4-7-12-20)25(33)29-22-15-10-16-31(18-24(22)32)27(35)36-19-21-13-8-5-9-14-21/h5,8-9,13-14,20,22-24,32H,4,6-7,10-12,15-19H2,1-3H3,(H,29,33)(H,30,34)/t22?,23-,24?/m0/s1
InChIKeyMZJHMHRCXWQWNI-WLXPTCNVSA-N
XLogP4.13
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate with MolForge

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Related Compounds

benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
CID 159298637
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 87114113
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate?
The IUPAC name of benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate (CID 54099227) is benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(C(=O)OCc2ccccc2)CC1O.
What is the InChIKey of benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate?
The InChIKey is MZJHMHRCXWQWNI-WLXPTCNVSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-28(2,3)37-26(34)30-23(17-20-11-6-4-7-12-20)25(33)29-22-15-10-16-31(18-24(22)32)27(35)36-19-21-13-8-5-9-14-21/h5,8-9,13-14,20,22-24,32H,4,6-7,10-12,15-19H2,1-3H3,(H,29,33)(H,30,34)/t22?,23-,24?/m0/s1.
What are the key properties of benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate?
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 54099227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).