(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate

C32H52N2O6 — CID 87523697

IUPAC(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOCc1ccccc1)COCC(=O)ON(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H52N2O6/c1-32(2,3)39-31(36)33-27(17-13-14-22-37-23-26-15-7-4-8-16-26)24-38-25-30(35)40-34(28-18-9-5-10-19-28)29-20-11-6-12-21-29/h4,7-8,15-16,27-29H,5-6,9-14,17-25H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyCJYVJZPHDACDPU-MHZLTWQESA-N
MW560.78 g/mol
LogP6.71
Rot. Bonds15

About (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate

(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate (PubChem CID 87523697) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate.

Molecular Properties

Compound Name(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
PubChem CID87523697
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
IUPAC Name(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOCc1ccccc1)COCC(=O)ON(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H52N2O6/c1-32(2,3)39-31(36)33-27(17-13-14-22-37-23-26-15-7-4-8-16-26)24-38-25-30(35)40-34(28-18-9-5-10-19-28)29-20-11-6-12-21-29/h4,7-8,15-16,27-29H,5-6,9-14,17-25H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyCJYVJZPHDACDPU-MHZLTWQESA-N
XLogP6.71
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate with MolForge

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Related Compounds

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate
CID 126567982
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]carbamate;cyclohexyloxymethylbenzene
CID 144830570
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The IUPAC name of (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate (CID 87523697) is (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate.
What is the SMILES notation for (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The canonical SMILES for (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate is CC(C)(C)OC(=O)N[C@@H](CCCCOCc1ccccc1)COCC(=O)ON(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The InChIKey is CJYVJZPHDACDPU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H52N2O6/c1-32(2,3)39-31(36)33-27(17-13-14-22-37-23-26-15-7-4-8-16-26)24-38-25-30(35)40-34(28-18-9-5-10-19-28)29-20-11-6-12-21-29/h4,7-8,15-16,27-29H,5-6,9-14,17-25H2,1-3H3,(H,33,36)/t27-/m0/s1.
What are the key properties of (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate has a molecular weight of 560.78 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate is sourced from PubChem (CID 87523697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).