N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C32H37N7O5S — CID 6673267

IUPACN'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
SMILESCn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1
InChIInChI=1S/C32H37N7O5S/c1-39-32(36-37-38-39)45-20-25-18-28(22-15-13-21(19-40)14-16-22)44-31(43-25)23-7-6-8-24(17-23)34-29(41)11-4-5-12-30(42)35-27-10-3-2-9-26(27)33/h2-3,6-10,13-17,25,28,31,40H,4-5,11-12,18-20,33H2,1H3,(H,34,41)(H,35,42)/t25-,28+,31+/m1/s1
InChIKeyWYXPFJYCIKVXQC-VUAYVDPTSA-N
MW631.76 g/mol
LogP4.76
Rot. Bonds13

About N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6673267) has the molecular formula C32H37N7O5S and a molecular weight of 631.76 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
PubChem CID6673267
Molecular FormulaC32H37N7O5S
Molecular Weight631.76 g/mol
Exact Mass631.26
IUPAC NameN'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
SMILESCn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1
InChIInChI=1S/C32H37N7O5S/c1-39-32(36-37-38-39)45-20-25-18-28(22-15-13-21(19-40)14-16-22)44-31(43-25)23-7-6-8-24(17-23)34-29(41)11-4-5-12-30(42)35-27-10-3-2-9-26(27)33/h2-3,6-10,13-17,25,28,31,40H,4-5,11-12,18-20,33H2,1H3,(H,34,41)(H,35,42)/t25-,28+,31+/m1/s1
InChIKeyWYXPFJYCIKVXQC-VUAYVDPTSA-N
XLogP4.76
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6674923
7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 5041974
8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6676871
N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6676723
N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 3912730
N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 3455996
N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6676906
N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6673300
N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676360
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6694556
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6674938
N'-(2-aminophenyl)-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 4300614

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6673267) is N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Cn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCC(=O)Nc3ccccc3N)c2)O1.
What is the InChIKey of N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?
The InChIKey is WYXPFJYCIKVXQC-VUAYVDPTSA-N. The full InChI is InChI=1S/C32H37N7O5S/c1-39-32(36-37-38-39)45-20-25-18-28(22-15-13-21(19-40)14-16-22)44-31(43-25)23-7-6-8-24(17-23)34-29(41)11-4-5-12-30(42)35-27-10-3-2-9-26(27)33/h2-3,6-10,13-17,25,28,31,40H,4-5,11-12,18-20,33H2,1H3,(H,34,41)(H,35,42)/t25-,28+,31+/m1/s1.
What are the key properties of N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 631.76 g/mol, XLogP of 4.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).