4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C42H40N6O12 — CID 137429954

IUPAC4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CN(C)C)NC(=O)c4ccc(NC(=O)c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H40N6O12/c1-48(2)21-32(47-39(54)23-5-11-25(12-6-23)43-37(52)24-9-15-27(49)16-10-24)41(56)44-26-13-7-22(8-14-26)38(53)45-30-19-17-28(33(50)35(30)59-3)40(55)46-31-20-18-29(42(57)58)34(51)36(31)60-4/h5-20,32,49-51H,21H2,1-4H3,(H,43,52)(H,44,56)(H,45,53)(H,46,55)(H,47,54)(H,57,58)/t32-/m0/s1
InChIKeyMGSBKEKDZYBCFF-YTTGMZPUSA-N
MW820.81 g/mol
LogP4.57
Rot. Bonds15

About 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 137429954) has the molecular formula C42H40N6O12 and a molecular weight of 820.81 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
PubChem CID137429954
Molecular FormulaC42H40N6O12
Molecular Weight820.81 g/mol
Exact Mass820.27
IUPAC Name4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CN(C)C)NC(=O)c4ccc(NC(=O)c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H40N6O12/c1-48(2)21-32(47-39(54)23-5-11-25(12-6-23)43-37(52)24-9-15-27(49)16-10-24)41(56)44-26-13-7-22(8-14-26)38(53)45-30-19-17-28(33(50)35(30)59-3)40(55)46-31-20-18-29(42(57)58)34(51)36(31)60-4/h5-20,32,49-51H,21H2,1-4H3,(H,43,52)(H,44,56)(H,45,53)(H,46,55)(H,47,54)(H,57,58)/t32-/m0/s1
InChIKeyMGSBKEKDZYBCFF-YTTGMZPUSA-N
XLogP4.57
TPSA265.19 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.81
LogP ≤ 54.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid with MolForge

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Related Compounds

4-[[4-[[4-[[(2S)-3-cyano-2-[[4-[(3-phenylbenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 78323792
2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
CID 146626214
2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 163218751
2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[6-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-3-carbonyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 139540987
4-[[4-[[2-chloro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 170604623
2-hydroxy-4-[[4-[5-[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]-3-methoxybenzoic acid
CID 163218748
2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]phenyl]sulfonylamino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 170368512
6-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]pyridine-3-carboxylic acid
CID 139555046
4-[[4-[[4-[[(2S)-3-(2,3-dihydro-1H-triazol-4-yl)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-ethoxy-2-hydroxybenzoic acid
CID 137429940
2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid
CID 169195651
2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 123517798
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 137429954) is 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CN(C)C)NC(=O)c4ccc(NC(=O)c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is MGSBKEKDZYBCFF-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H40N6O12/c1-48(2)21-32(47-39(54)23-5-11-25(12-6-23)43-37(52)24-9-15-27(49)16-10-24)41(56)44-26-13-7-22(8-14-26)38(53)45-30-19-17-28(33(50)35(30)59-3)40(55)46-31-20-18-29(42(57)58)34(51)36(31)60-4/h5-20,32,49-51H,21H2,1-4H3,(H,43,52)(H,44,56)(H,45,53)(H,46,55)(H,47,54)(H,57,58)/t32-/m0/s1.
What are the key properties of 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?
4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 820.81 g/mol, XLogP of 4.57, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[(2S)-3-(dimethylamino)-2-[[4-[(4-hydroxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 137429954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).