(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)

C117H130N24O18 — CID 159073082

IUPAC(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](C)[C@@H](C)O)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](O)CC)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C30H34N6O5.C29H32N6O5.2C29H32N6O4/c1-14(15(2)37)28(40)34-13-16-5-8-24(38)19(9-16)20-11-18(30(3,4)29(33)41)12-21(25(20)39)27-35-22-7-6-17(26(31)32)10-23(22)36-27;1-4-22(36)27(39)33-13-14-5-8-23(37)17(9-14)18-11-16(29(2,3)28(32)40)12-19(24(18)38)26-34-20-7-6-15(25(30)31)10-21(20)35-26;2*1-14(2)27(38)33-13-15-5-8-23(36)18(9-15)19-11-17(29(3,4)28(32)39)12-20(24(19)37)26-34-21-7-6-16(25(30)31)10-22(21)35-26/h5-12,14-15,37-39H,13H2,1-4H3,(H3,31,32)(H2,33,41)(H,34,40)(H,35,36);5-12,22,36-38H,4,13H2,1-3H3,(H3,30,31)(H2,32,40)(H,33,39)(H,34,35);2*5-12,14,36-37H,13H2,1-4H3,(H3,30,31)(H2,32,39)(H,33,38)(H,34,35)/t14-,15+;22-;;/m00../s1
InChIKeyJZXHZYZXPHOJKN-JRTIQWLGSA-N
MW2160.48 g/mol
LogP12.98
Rot. Bonds34

About (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)

(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) (PubChem CID 159073082) has the molecular formula C117H130N24O18 and a molecular weight of 2160.48 g/mol. Its IUPAC name is (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide).

Molecular Properties

Compound Name(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)
PubChem CID159073082
Molecular FormulaC117H130N24O18
Molecular Weight2160.48 g/mol
Exact Mass2159.00
IUPAC Name(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](C)[C@@H](C)O)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](O)CC)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C30H34N6O5.C29H32N6O5.2C29H32N6O4/c1-14(15(2)37)28(40)34-13-16-5-8-24(38)19(9-16)20-11-18(30(3,4)29(33)41)12-21(25(20)39)27-35-22-7-6-17(26(31)32)10-23(22)36-27;1-4-22(36)27(39)33-13-14-5-8-23(37)17(9-14)18-11-16(29(2,3)28(32)40)12-19(24(18)38)26-34-20-7-6-15(25(30)31)10-21(20)35-26;2*1-14(2)27(38)33-13-15-5-8-23(36)18(9-15)19-11-17(29(3,4)28(32)39)12-20(24(19)37)26-34-21-7-6-16(25(30)31)10-22(21)35-26/h5-12,14-15,37-39H,13H2,1-4H3,(H3,31,32)(H2,33,41)(H,34,40)(H,35,36);5-12,22,36-38H,4,13H2,1-3H3,(H3,30,31)(H2,32,40)(H,33,39)(H,34,35);2*5-12,14,36-37H,13H2,1-4H3,(H3,30,31)(H2,32,39)(H,33,38)(H,34,35)/t14-,15+;22-;;/m00../s1
InChIKeyJZXHZYZXPHOJKN-JRTIQWLGSA-N
XLogP12.98
TPSA805.26 Ų
H-Bond Donors30
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002160.48
LogP ≤ 512.98
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) with MolForge

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Related Compounds

(2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide
CID 135414301
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 135434110
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
CID 135452882
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135532902
4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
CID 160697407
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012
N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
CID 135980593
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
CID 136614033
2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
CID 135452971
3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
CID 135539010
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)?
The IUPAC name of (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) (CID 159073082) is (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide).
What is the SMILES notation for (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)?
The canonical SMILES for (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) is [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)C(C)C)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](C)[C@@H](C)O)ccc4O)c3O)[nH]c2c1.[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(N)=O)cc(-c4cc(CNC(=O)[C@@H](O)CC)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)?
The InChIKey is JZXHZYZXPHOJKN-JRTIQWLGSA-N. The full InChI is InChI=1S/C30H34N6O5.C29H32N6O5.2C29H32N6O4/c1-14(15(2)37)28(40)34-13-16-5-8-24(38)19(9-16)20-11-18(30(3,4)29(33)41)12-21(25(20)39)27-35-22-7-6-17(26(31)32)10-23(22)36-27;1-4-22(36)27(39)33-13-14-5-8-23(37)17(9-14)18-11-16(29(2,3)28(32)40)12-19(24(18)38)26-34-20-7-6-15(25(30)31)10-21(20)35-26;2*1-14(2)27(38)33-13-15-5-8-23(36)18(9-15)19-11-17(29(3,4)28(32)39)12-20(24(19)37)26-34-21-7-6-16(25(30)31)10-22(21)35-26/h5-12,14-15,37-39H,13H2,1-4H3,(H3,31,32)(H2,33,41)(H,34,40)(H,35,36);5-12,22,36-38H,4,13H2,1-3H3,(H3,30,31)(H2,32,40)(H,33,39)(H,34,35);2*5-12,14,36-37H,13H2,1-4H3,(H3,30,31)(H2,32,39)(H,33,38)(H,34,35)/t14-,15+;22-;;/m00../s1.
What are the key properties of (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)?
(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) has a molecular weight of 2160.48 g/mol, XLogP of 12.98, 34 rotatable bonds, 30 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide) is sourced from PubChem (CID 159073082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).