6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid

C61H72N10O6 — CID 158590534

IUPAC6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3CNCCCCCC(=O)O)cc2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(OCc4ccccc4)c3CNCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C34H39N5O3.C27H33N5O3/c1-24-33(42-23-25-8-4-2-5-9-25)31(22-37-19-7-3-6-10-32(40)41)29(20-38-24)21-39-30-17-15-27(16-18-30)26-11-13-28(14-12-26)34(35)36;1-18-26(35)24(17-30-14-4-2-3-5-25(33)34)22(15-31-18)16-32-23-12-10-20(11-13-23)19-6-8-21(9-7-19)27(28)29/h2,4-5,8-9,11-18,20,37,39H,3,6-7,10,19,21-23H2,1H3,(H3,35,36)(H,40,41);6-13,15,30,32,35H,2-5,14,16-17H2,1H3,(H3,28,29)(H,33,34)
InChIKeyHUJSUGYNTOUBEE-UHFFFAOYSA-N
MW1041.31 g/mol
LogP10.66
Rot. Bonds29

About 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid

6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid (PubChem CID 158590534) has the molecular formula C61H72N10O6 and a molecular weight of 1041.31 g/mol. Its IUPAC name is 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
PubChem CID158590534
Molecular FormulaC61H72N10O6
Molecular Weight1041.31 g/mol
Exact Mass1040.56
IUPAC Name6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3CNCCCCCC(=O)O)cc2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(OCc4ccccc4)c3CNCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C34H39N5O3.C27H33N5O3/c1-24-33(42-23-25-8-4-2-5-9-25)31(22-37-19-7-3-6-10-32(40)41)29(20-38-24)21-39-30-17-15-27(16-18-30)26-11-13-28(14-12-26)34(35)36;1-18-26(35)24(17-30-14-4-2-3-5-25(33)34)22(15-31-18)16-32-23-12-10-20(11-13-23)19-6-8-21(9-7-19)27(28)29/h2,4-5,8-9,11-18,20,37,39H,3,6-7,10,19,21-23H2,1H3,(H3,35,36)(H,40,41);6-13,15,30,32,35H,2-5,14,16-17H2,1H3,(H3,28,29)(H,33,34)
InChIKeyHUJSUGYNTOUBEE-UHFFFAOYSA-N
XLogP10.66
TPSA277.70 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.31
LogP ≤ 510.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid with MolForge

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Related Compounds

4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
CID 58636865
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956861
methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
CID 58636659
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636840
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid?
The IUPAC name of 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid (CID 158590534) is 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid.
What is the SMILES notation for 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid?
The canonical SMILES for 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3CNCCCCCC(=O)O)cc2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(OCc4ccccc4)c3CNCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid?
The InChIKey is HUJSUGYNTOUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3.C27H33N5O3/c1-24-33(42-23-25-8-4-2-5-9-25)31(22-37-19-7-3-6-10-32(40)41)29(20-38-24)21-39-30-17-15-27(16-18-30)26-11-13-28(14-12-26)34(35)36;1-18-26(35)24(17-30-14-4-2-3-5-25(33)34)22(15-31-18)16-32-23-12-10-20(11-13-23)19-6-8-21(9-7-19)27(28)29/h2,4-5,8-9,11-18,20,37,39H,3,6-7,10,19,21-23H2,1H3,(H3,35,36)(H,40,41);6-13,15,30,32,35H,2-5,14,16-17H2,1H3,(H3,28,29)(H,33,34).
What are the key properties of 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid?
6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid has a molecular weight of 1041.31 g/mol, XLogP of 10.66, 29 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid is sourced from PubChem (CID 158590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).