N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

C42H44N4O6S — CID 6673615

IUPACN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
SMILESNc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C42H44N4O6S/c43-36-13-1-2-14-37(36)45-40(49)16-4-3-15-39(48)44-26-30-9-7-10-32(23-30)33-11-8-12-34(24-33)42-51-35(28-53-41-17-5-6-22-46(41)50)25-38(52-42)31-20-18-29(27-47)19-21-31/h1-2,5-14,17-24,35,38,42,47H,3-4,15-16,25-28,43H2,(H,44,48)(H,45,49)/t35-,38+,42+/m1/s1
InChIKeyLQHNTRQPWOBIRW-IHWNKLTDSA-N
MW732.90 g/mol
LogP7.21
Rot. Bonds15

About N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6673615) has the molecular formula C42H44N4O6S and a molecular weight of 732.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
PubChem CID6673615
Molecular FormulaC42H44N4O6S
Molecular Weight732.90 g/mol
Exact Mass732.30
IUPAC NameN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
SMILESNc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C42H44N4O6S/c43-36-13-1-2-14-37(36)45-40(49)16-4-3-15-39(48)44-26-30-9-7-10-32(23-30)33-11-8-12-34(24-33)42-51-35(28-53-41-17-5-6-22-46(41)50)25-38(52-42)31-20-18-29(27-47)19-21-31/h1-2,5-14,17-24,35,38,42,47H,3-4,15-16,25-28,43H2,(H,44,48)(H,45,49)/t35-,38+,42+/m1/s1
InChIKeyLQHNTRQPWOBIRW-IHWNKLTDSA-N
XLogP7.21
TPSA149.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.90
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6673618
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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 3371023
6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6673613
7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6673616
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6673555
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6677211
6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3471527
N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6677203
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
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6673606
2-[[(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 6677869

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6673615) is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?
The InChIKey is LQHNTRQPWOBIRW-IHWNKLTDSA-N. The full InChI is InChI=1S/C42H44N4O6S/c43-36-13-1-2-14-37(36)45-40(49)16-4-3-15-39(48)44-26-30-9-7-10-32(23-30)33-11-8-12-34(24-33)42-51-35(28-53-41-17-5-6-22-46(41)50)25-38(52-42)31-20-18-29(27-47)19-21-31/h1-2,5-14,17-24,35,38,42,47H,3-4,15-16,25-28,43H2,(H,44,48)(H,45,49)/t35-,38+,42+/m1/s1.
What are the key properties of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?
N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 732.90 g/mol, XLogP of 7.21, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6673615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).