4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride

C27H29ClN6O4 — CID 70095801

IUPAC4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCCC(=O)O)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H28N6O4.ClH/c1-17-22(37-27(36)33(15-5-8-24(34)35)20-6-3-2-4-7-20)14-13-21-25(17)32-23(31-21)16-30-19-11-9-18(10-12-19)26(28)29;/h2-4,6-7,9-14,30H,5,8,15-16H2,1H3,(H3,28,29)(H,31,32)(H,34,35);1H
InChIKeySTDJHCPSXJKDCT-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.06
Rot. Bonds10

About 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride

4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride (PubChem CID 70095801) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
PubChem CID70095801
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCCC(=O)O)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H28N6O4.ClH/c1-17-22(37-27(36)33(15-5-8-24(34)35)20-6-3-2-4-7-20)14-13-21-25(17)32-23(31-21)16-30-19-11-9-18(10-12-19)26(28)29;/h2-4,6-7,9-14,30H,5,8,15-16H2,1H3,(H3,28,29)(H,31,32)(H,34,35);1H
InChIKeySTDJHCPSXJKDCT-UHFFFAOYSA-N
XLogP5.06
TPSA157.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride?
The IUPAC name of 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride (CID 70095801) is 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride?
The canonical SMILES for 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCCC(=O)O)c4ccccc4)ccc3[nH]2)cc1.
What is the InChIKey of 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride?
The InChIKey is STDJHCPSXJKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4.ClH/c1-17-22(37-27(36)33(15-5-8-24(34)35)20-6-3-2-4-7-20)14-13-21-25(17)32-23(31-21)16-30-19-11-9-18(10-12-19)26(28)29;/h2-4,6-7,9-14,30H,5,8,15-16H2,1H3,(H3,28,29)(H,31,32)(H,34,35);1H.
What are the key properties of 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride?
4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride has a molecular weight of 537.02 g/mol, XLogP of 5.06, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride is sourced from PubChem (CID 70095801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).