2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C37H40N4O7S — CID 6677971

IUPAC2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESNc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H40N4O7S/c38-30-7-1-2-8-31(30)41-34(44)10-4-3-9-33(43)40-21-24-11-17-27(18-12-24)37-47-28(23-49-35-29(36(45)46)6-5-19-39-35)20-32(48-37)26-15-13-25(22-42)14-16-26/h1-2,5-8,11-19,28,32,37,42H,3-4,9-10,20-23,38H2,(H,40,43)(H,41,44)(H,45,46)/t28-,32+,37+/m0/s1
InChIKeyVMKJIUAMZPODPK-FWNUWGKPSA-N
MW684.82 g/mol
LogP6.01
Rot. Bonds15

About 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6677971) has the molecular formula C37H40N4O7S and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID6677971
Molecular FormulaC37H40N4O7S
Molecular Weight684.82 g/mol
Exact Mass684.26
IUPAC Name2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESNc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H40N4O7S/c38-30-7-1-2-8-31(30)41-34(44)10-4-3-9-33(43)40-21-24-11-17-27(18-12-24)37-47-28(23-49-35-29(36(45)46)6-5-19-39-35)20-32(48-37)26-15-13-25(22-42)14-16-26/h1-2,5-8,11-19,28,32,37,42H,3-4,9-10,20-23,38H2,(H,40,43)(H,41,44)(H,45,46)/t28-,32+,37+/m0/s1
InChIKeyVMKJIUAMZPODPK-FWNUWGKPSA-N
XLogP6.01
TPSA173.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4280936
N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6672862
N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676387
2-[[(2S,4S,6R)-2-[4-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6677960
N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676243
2-[[2-[4-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3521649
2-[[(2S,4S,6R)-2-[4-[2-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677848
N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 3569784
2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6677999
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672955
N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6672358
N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 3928791

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6677971) is 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is VMKJIUAMZPODPK-FWNUWGKPSA-N. The full InChI is InChI=1S/C37H40N4O7S/c38-30-7-1-2-8-31(30)41-34(44)10-4-3-9-33(43)40-21-24-11-17-27(18-12-24)37-47-28(23-49-35-29(36(45)46)6-5-19-39-35)20-32(48-37)26-15-13-25(22-42)14-16-26/h1-2,5-8,11-19,28,32,37,42H,3-4,9-10,20-23,38H2,(H,40,43)(H,41,44)(H,45,46)/t28-,32+,37+/m0/s1.
What are the key properties of 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 684.82 g/mol, XLogP of 6.01, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6677971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).