bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate

C32H35N3O5 — CID 88826102

IUPACbis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate
SMILESO=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)ONC1CCCc2ccccc21)ONC1CCCc2ccccc21
InChIInChI=1S/C32H35N3O5/c36-30(39-34-27-18-8-14-22-10-4-6-16-25(22)27)21-20-29(33-31(37)24-12-2-1-3-13-24)32(38)40-35-28-19-9-15-23-11-5-7-17-26(23)28/h1-7,10-13,16-17,27-29,34-35H,8-9,14-15,18-21H2,(H,33,37)/t27?,28?,29-/m1/s1
InChIKeyGLIHJTPFWDVLEE-BVDFDZHASA-N
MW541.65 g/mol
LogP4.82
Rot. Bonds10

About bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate

bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate (PubChem CID 88826102) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate.

Molecular Properties

Compound Namebis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate
PubChem CID88826102
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Namebis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate
SMILESO=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)ONC1CCCc2ccccc21)ONC1CCCc2ccccc21
InChIInChI=1S/C32H35N3O5/c36-30(39-34-27-18-8-14-22-10-4-6-16-25(22)27)21-20-29(33-31(37)24-12-2-1-3-13-24)32(38)40-35-28-19-9-15-23-11-5-7-17-26(23)28/h1-7,10-13,16-17,27-29,34-35H,8-9,14-15,18-21H2,(H,33,37)/t27?,28?,29-/m1/s1
InChIKeyGLIHJTPFWDVLEE-BVDFDZHASA-N
XLogP4.82
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2390655
N-[(2R)-4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 32745629
1-benzamido-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47023890
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-benzamidoacetate
CID 7783263
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
magnesium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947646
3-amino-2-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119674447
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 80541261
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate?
The IUPAC name of bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate (CID 88826102) is bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate.
What is the SMILES notation for bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate?
The canonical SMILES for bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate is O=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)ONC1CCCc2ccccc21)ONC1CCCc2ccccc21.
What is the InChIKey of bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate?
The InChIKey is GLIHJTPFWDVLEE-BVDFDZHASA-N. The full InChI is InChI=1S/C32H35N3O5/c36-30(39-34-27-18-8-14-22-10-4-6-16-25(22)27)21-20-29(33-31(37)24-12-2-1-3-13-24)32(38)40-35-28-19-9-15-23-11-5-7-17-26(23)28/h1-7,10-13,16-17,27-29,34-35H,8-9,14-15,18-21H2,(H,33,37)/t27?,28?,29-/m1/s1.
What are the key properties of bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate?
bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate has a molecular weight of 541.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4-tetrahydronaphthalen-1-ylamino) (2R)-2-benzamidopentanedioate is sourced from PubChem (CID 88826102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).