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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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).