2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid

C27H17N3O7 — CID 89206250

IUPAC2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid
SMILESC#Cc1ccc(C(=O)Nc2cc(NC=O)cc(NC(=O)c3ccc(C#C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C27H17N3O7/c1-3-15-5-7-20(22(9-15)26(34)35)24(32)29-18-11-17(28-14-31)12-19(13-18)30-25(33)21-8-6-16(4-2)10-23(21)27(36)37/h1-2,5-14H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)
InChIKeyYDEKCNNHCPPGOG-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.12
Rot. Bonds8

About 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid

2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid (PubChem CID 89206250) has the molecular formula C27H17N3O7 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid
PubChem CID89206250
Molecular FormulaC27H17N3O7
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid
SMILESC#Cc1ccc(C(=O)Nc2cc(NC=O)cc(NC(=O)c3ccc(C#C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C27H17N3O7/c1-3-15-5-7-20(22(9-15)26(34)35)24(32)29-18-11-17(28-14-31)12-19(13-18)30-25(33)21-8-6-16(4-2)10-23(21)27(36)37/h1-2,5-14H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)
InChIKeyYDEKCNNHCPPGOG-UHFFFAOYSA-N
XLogP3.12
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid
CID 155629346
2-chloro-5-ethynylbenzoic acid
CID 18438663
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
3,5-diformamidobenzoic acid
CID 88824919
2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
CID 151474438
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3,5-diformamidophenyl)formamide
CID 87263269
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid?
The IUPAC name of 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid (CID 89206250) is 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid.
What is the SMILES notation for 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid?
The canonical SMILES for 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid is C#Cc1ccc(C(=O)Nc2cc(NC=O)cc(NC(=O)c3ccc(C#C)cc3C(=O)O)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid?
The InChIKey is YDEKCNNHCPPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O7/c1-3-15-5-7-20(22(9-15)26(34)35)24(32)29-18-11-17(28-14-31)12-19(13-18)30-25(33)21-8-6-16(4-2)10-23(21)27(36)37/h1-2,5-14H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid?
2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid has a molecular weight of 495.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid is sourced from PubChem (CID 89206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).