2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid

C33H37N5O6 — CID 22626139

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C33H37N5O6/c1-33(2,3)44-32(43)38-16-14-20(15-17-38)19-36-29(39)22-10-13-25(27(18-22)31(41)42)24-6-4-5-7-26(24)30(40)37-23-11-8-21(9-12-23)28(34)35/h4-13,18,20H,14-17,19H2,1-3H3,(H3,34,35)(H,36,39)(H,37,40)(H,41,42)
InChIKeyHQUAKWINPWGUJI-UHFFFAOYSA-N
MW599.69 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (PubChem CID 22626139) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
PubChem CID22626139
Molecular FormulaC33H37N5O6
Molecular Weight599.69 g/mol
Exact Mass599.27
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C33H37N5O6/c1-33(2,3)44-32(43)38-16-14-20(15-17-38)19-36-29(39)22-10-13-25(27(18-22)31(41)42)24-6-4-5-7-26(24)30(40)37-23-11-8-21(9-12-23)28(34)35/h4-13,18,20H,14-17,19H2,1-3H3,(H3,34,35)(H,36,39)(H,37,40)(H,41,42)
InChIKeyHQUAKWINPWGUJI-UHFFFAOYSA-N
XLogP4.97
TPSA174.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 71197020
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (CID 22626139) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The InChIKey is HQUAKWINPWGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-33(2,3)44-32(43)38-16-14-20(15-17-38)19-36-29(39)22-10-13-25(27(18-22)31(41)42)24-6-4-5-7-26(24)30(40)37-23-11-8-21(9-12-23)28(34)35/h4-13,18,20H,14-17,19H2,1-3H3,(H3,34,35)(H,36,39)(H,37,40)(H,41,42).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid has a molecular weight of 599.69 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 22626139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).