(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C26H27N3O8 — CID 126388202

IUPAC(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O8/c1-35-18-11-16(12-19(36-2)22(18)37-3)23(30)27-17-8-6-13(7-9-17)24(31)28-29-25(32)20-14-4-5-15(10-14)21(20)26(33)34/h4-9,11-12,14-15,20-21H,10H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t14-,15-,20+,21-/m0/s1
InChIKeyYNHBTSDIHHLSRE-YJPXFSGGSA-N
MW509.52 g/mol
LogP2.25
Rot. Bonds8

About (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126388202) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126388202
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O8/c1-35-18-11-16(12-19(36-2)22(18)37-3)23(30)27-17-8-6-13(7-9-17)24(31)28-29-25(32)20-14-4-5-15(10-14)21(20)26(33)34/h4-9,11-12,14-15,20-21H,10H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t14-,15-,20+,21-/m0/s1
InChIKeyYNHBTSDIHHLSRE-YJPXFSGGSA-N
XLogP2.25
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126382471
(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126390422
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
2-hydroxy-N-[4-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 155810557
(1R,2S,3R,4S)-3-[[(4-cyanobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 176915284
(1R,2R,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877
(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98115642
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126388202) is (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2)cc(OC)c1OC.
What is the InChIKey of (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YNHBTSDIHHLSRE-YJPXFSGGSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-35-18-11-16(12-19(36-2)22(18)37-3)23(30)27-17-8-6-13(7-9-17)24(31)28-29-25(32)20-14-4-5-15(10-14)21(20)26(33)34/h4-9,11-12,14-15,20-21H,10H2,1-3H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t14-,15-,20+,21-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126388202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).