N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid

C34H47N3O6 — CID 173104774

IUPACN-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(O)CN(C(=O)OCc1ccccc1)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6.C12H23N/c25-20(26)14-24(22(28)30-16-18-10-5-2-6-11-18)23-13-7-12-19(23)21(27)29-15-17-8-3-1-4-9-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,8-11,19H,7,12-16H2,(H,25,26);11-13H,1-10H2
InChIKeyVEVMCBQMULRSJF-UHFFFAOYSA-N
MW593.77 g/mol
LogP6.07
Rot. Bonds10

About N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid

N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid (PubChem CID 173104774) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid
PubChem CID173104774
Molecular FormulaC34H47N3O6
Molecular Weight593.77 g/mol
Exact Mass593.35
IUPAC NameN-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(O)CN(C(=O)OCc1ccccc1)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6.C12H23N/c25-20(26)14-24(22(28)30-16-18-10-5-2-6-11-18)23-13-7-12-19(23)21(27)29-15-17-8-3-1-4-9-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,8-11,19H,7,12-16H2,(H,25,26);11-13H,1-10H2
InChIKeyVEVMCBQMULRSJF-UHFFFAOYSA-N
XLogP6.07
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
CID 153035554
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
2-[carboxymethyl-[(2S)-2-phenylmethoxypyrrolidin-1-yl]amino]acetic acid
CID 132565423
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151
benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
CID 131715914
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid (CID 173104774) is N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid is C1CCC(NC2CCCCC2)CC1.O=C(O)CN(C(=O)OCc1ccccc1)N1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid?
The InChIKey is VEVMCBQMULRSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6.C12H23N/c25-20(26)14-24(22(28)30-16-18-10-5-2-6-11-18)23-13-7-12-19(23)21(27)29-15-17-8-3-1-4-9-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,8-11,19H,7,12-16H2,(H,25,26);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid?
N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid has a molecular weight of 593.77 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-[phenylmethoxycarbonyl-(2-phenylmethoxycarbonylpyrrolidin-1-yl)amino]acetic acid is sourced from PubChem (CID 173104774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).