benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C27H34N2O5 — CID 126005486

IUPACbenzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-20-10-8-9-15-23(20)28-26(31)24(29-27(32)34-19-22-13-6-3-7-14-22)16-17-25(30)33-18-21-11-4-2-5-12-21/h2-7,11-14,20,23-24H,8-10,15-19H2,1H3,(H,28,31)(H,29,32)/t20-,23-,24-/m0/s1
InChIKeyPBAAUEPZTBMDCS-OYDLWJJNSA-N
MW466.58 g/mol
LogP4.50
Rot. Bonds10

About benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 126005486) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID126005486
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namebenzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-20-10-8-9-15-23(20)28-26(31)24(29-27(32)34-19-22-13-6-3-7-14-22)16-17-25(30)33-18-21-11-4-2-5-12-21/h2-7,11-14,20,23-24H,8-10,15-19H2,1H3,(H,28,31)(H,29,32)/t20-,23-,24-/m0/s1
InChIKeyPBAAUEPZTBMDCS-OYDLWJJNSA-N
XLogP4.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008618
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008458
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008452
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 22444833
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
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 (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 126005486) is benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is C[C@H]1CCCC[C@@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is PBAAUEPZTBMDCS-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-20-10-8-9-15-23(20)28-26(31)24(29-27(32)34-19-22-13-6-3-7-14-22)16-17-25(30)33-18-21-11-4-2-5-12-21/h2-7,11-14,20,23-24H,8-10,15-19H2,1H3,(H,28,31)(H,29,32)/t20-,23-,24-/m0/s1.
What are the key properties of benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 466.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 126005486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).