N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid

C26H47N3O6 — CID 86810450

IUPACN-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCOC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O6.C12H23N/c1-5-9-21-13(20)16-10(11(17)18)7-6-8-15-12(19)22-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18);11-13H,1-10H2/t10-;/m1./s1
InChIKeyQVBIARYBONPERL-HNCPQSOCSA-N
MW497.68 g/mol
LogP4.90
Rot. Bonds10

About N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid

N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 86810450) has the molecular formula C26H47N3O6 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID86810450
Molecular FormulaC26H47N3O6
Molecular Weight497.68 g/mol
Exact Mass497.35
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCOC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O6.C12H23N/c1-5-9-21-13(20)16-10(11(17)18)7-6-8-15-12(19)22-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18);11-13H,1-10H2/t10-;/m1./s1
InChIKeyQVBIARYBONPERL-HNCPQSOCSA-N
XLogP4.90
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131863507
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
N-cyclohexylcyclohexanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 68733771

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid (CID 86810450) is N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid is C1CCC(NC2CCCCC2)CC1.C=CCOC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is QVBIARYBONPERL-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H24N2O6.C12H23N/c1-5-9-21-13(20)16-10(11(17)18)7-6-8-15-12(19)22-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18);11-13H,1-10H2/t10-;/m1./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid?
N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid has a molecular weight of 497.68 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 86810450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).