(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid

C30H39N3O4 — CID 173184371

IUPAC(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
SMILESNC(=NOC(=O)[C@H](CCCC1CCCCC1)CC(=O)O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H39N3O4/c31-29(32-37-30(36)25(19-27(34)35)18-10-13-22-11-4-1-5-12-22)26-20-33(21-26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-3,6-9,14-17,22,25-26,28H,1,4-5,10-13,18-21H2,(H2,31,32)(H,34,35)/t25-/m1/s1
InChIKeyVNYHOUUSTKQUCD-RUZDIDTESA-N
MW505.66 g/mol
LogP5.36
Rot. Bonds12

About (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid

(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid (PubChem CID 173184371) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
PubChem CID173184371
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
SMILESNC(=NOC(=O)[C@H](CCCC1CCCCC1)CC(=O)O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C30H39N3O4/c31-29(32-37-30(36)25(19-27(34)35)18-10-13-22-11-4-1-5-12-22)26-20-33(21-26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-3,6-9,14-17,22,25-26,28H,1,4-5,10-13,18-21H2,(H2,31,32)(H,34,35)/t25-/m1/s1
InChIKeyVNYHOUUSTKQUCD-RUZDIDTESA-N
XLogP5.36
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16748795
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
CID 22770799
1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
CID 21305029
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16749428
carbamoyl 1-benzhydrylazetidine-3-carboxylate
CID 91408573
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
CID 23378037
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;(2R)-5-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 172930278
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
4-cyclopentyl-1-phenylbutan-1-amine
CID 64504653
(2-amino-2-oxo-1-phenylethyl) 4-cyclohexylbutanoate
CID 43038716
(3R)-3-[3-(1-benzhydrylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-tert-butyl-6-cyclohexylhexanoic acid
CID 69430901

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid?
The IUPAC name of (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid (CID 173184371) is (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid.
What is the SMILES notation for (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid?
The canonical SMILES for (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid is NC(=NOC(=O)[C@H](CCCC1CCCCC1)CC(=O)O)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid?
The InChIKey is VNYHOUUSTKQUCD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H39N3O4/c31-29(32-37-30(36)25(19-27(34)35)18-10-13-22-11-4-1-5-12-22)26-20-33(21-26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-3,6-9,14-17,22,25-26,28H,1,4-5,10-13,18-21H2,(H2,31,32)(H,34,35)/t25-/m1/s1.
What are the key properties of (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid?
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid is sourced from PubChem (CID 173184371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).