benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C26H40N2O5 — CID 67703490

IUPACbenzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H40N2O5/c1-5-32-18-24(29)23(16-19(2)3)27-25(30)20(4)28(22-14-10-7-11-15-22)26(31)33-17-21-12-8-6-9-13-21/h6,8-9,12-13,19-20,22-23H,5,7,10-11,14-18H2,1-4H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyOAALJPJFNIXFFN-REWPJTCUSA-N
MW460.62 g/mol
LogP4.48
Rot. Bonds12

About benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67703490) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID67703490
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Namebenzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C26H40N2O5/c1-5-32-18-24(29)23(16-19(2)3)27-25(30)20(4)28(22-14-10-7-11-15-22)26(31)33-17-21-12-8-6-9-13-21/h6,8-9,12-13,19-20,22-23H,5,7,10-11,14-18H2,1-4H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyOAALJPJFNIXFFN-REWPJTCUSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate
CID 166156830
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
(2S)-2-amino-N-[(3S)-1-ethoxy-2-oxo-5-phenylpentan-3-yl]-3-phenylpropanamide
CID 131722875
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
benzyl N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]-N-propan-2-ylcarbamate
CID 96553870
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
CID 58473080

Frequently Asked Questions

What is the IUPAC name of benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 67703490) is benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CCOCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OAALJPJFNIXFFN-REWPJTCUSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-5-32-18-24(29)23(16-19(2)3)27-25(30)20(4)28(22-14-10-7-11-15-22)26(31)33-17-21-12-8-6-9-13-21/h6,8-9,12-13,19-20,22-23H,5,7,10-11,14-18H2,1-4H3,(H,27,30)/t20-,23-/m0/s1.
What are the key properties of benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 460.62 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyclohexyl-N-[(2S)-1-[[(3S)-1-ethoxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67703490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).