benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate

C21H31N3O5 — CID 68827567

IUPACbenzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-19(26)22-13-18(25)23-16-11-7-8-12-17(16)24-20(27)28-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyZQWMSQSAULKBCK-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.86
Rot. Bonds6

About benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate

benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 68827567) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
PubChem CID68827567
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namebenzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-19(26)22-13-18(25)23-16-11-7-8-12-17(16)24-20(27)28-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyZQWMSQSAULKBCK-UHFFFAOYSA-N
XLogP2.86
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate
CID 69284585
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
CID 118927750
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate (CID 68827567) is benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC1CCCCC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is ZQWMSQSAULKBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-19(26)22-13-18(25)23-16-11-7-8-12-17(16)24-20(27)28-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,7-8,11-14H2,1-3H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate?
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 68827567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).