N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C29H46N2O6 — CID 133126490

IUPACN-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20);11-13H,1-10H2/t13-;/m1./s1
InChIKeyPOQMGEMMYVJQOK-BTQNPOSSSA-N
MW518.70 g/mol
LogP5.73
Rot. Bonds9

About N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 133126490) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID133126490
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC NameN-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20);11-13H,1-10H2/t13-;/m1./s1
InChIKeyPOQMGEMMYVJQOK-BTQNPOSSSA-N
XLogP5.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 133126490) is N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is POQMGEMMYVJQOK-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20);11-13H,1-10H2/t13-;/m1./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 518.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 133126490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).