N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C45H49N3O5S — CID 6672805

IUPACN'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C45H49N3O5S/c46-40-15-8-9-16-41(40)48-44(51)18-7-2-1-6-17-43(50)47-29-33-11-10-12-37(27-33)34-23-25-36(26-24-34)45-52-38(31-54-39-13-4-3-5-14-39)28-42(53-45)35-21-19-32(30-49)20-22-35/h3-5,8-16,19-27,38,42,45,49H,1-2,6-7,17-18,28-31,46H2,(H,47,50)(H,48,51)/t38-,42+,45+/m1/s1
InChIKeyJJBCNVZIUCDGGT-RNXNIYJNSA-N
MW743.97 g/mol
LogP9.36
Rot. Bonds17

About N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6672805) has the molecular formula C45H49N3O5S and a molecular weight of 743.97 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
PubChem CID6672805
Molecular FormulaC45H49N3O5S
Molecular Weight743.97 g/mol
Exact Mass743.34
IUPAC NameN'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
SMILESNc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C45H49N3O5S/c46-40-15-8-9-16-41(40)48-44(51)18-7-2-1-6-17-43(50)47-29-33-11-10-12-37(27-33)34-23-25-36(26-24-34)45-52-38(31-54-39-13-4-3-5-14-39)28-42(53-45)35-21-19-32(30-49)20-22-35/h3-5,8-16,19-27,38,42,45,49H,1-2,6-7,17-18,28-31,46H2,(H,47,50)(H,48,51)/t38-,42+,45+/m1/s1
InChIKeyJJBCNVZIUCDGGT-RNXNIYJNSA-N
XLogP9.36
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
CID 3536424
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
4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677941
N-[[3-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide
CID 6674740
N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676387
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
N-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
CID 6674773
N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 4539372
N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 3996282
N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676398
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672811
2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 5140187

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6672805) is N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?
The InChIKey is JJBCNVZIUCDGGT-RNXNIYJNSA-N. The full InChI is InChI=1S/C45H49N3O5S/c46-40-15-8-9-16-41(40)48-44(51)18-7-2-1-6-17-43(50)47-29-33-11-10-12-37(27-33)34-23-25-36(26-24-34)45-52-38(31-54-39-13-4-3-5-14-39)28-42(53-45)35-21-19-32(30-49)20-22-35/h3-5,8-16,19-27,38,42,45,49H,1-2,6-7,17-18,28-31,46H2,(H,47,50)(H,48,51)/t38-,42+,45+/m1/s1.
What are the key properties of N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?
N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 743.97 g/mol, XLogP of 9.36, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).