N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C42H42N6O7S2 — CID 3360443

IUPACN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CSc4nnnn4-c4ccc(O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)cc1
InChIInChI=1S/C42H42N6O7S2/c1-27-8-22-36(23-9-27)57(52,53)45-37(24-29-6-4-3-5-7-29)40(51)43-33-16-14-32(15-17-33)41-54-38(28(2)39(55-41)31-12-10-30(25-49)11-13-31)26-56-42-44-46-47-48(42)34-18-20-35(50)21-19-34/h3-23,28,37-39,41,45,49-50H,24-26H2,1-2H3,(H,43,51)
InChIKeyFVZXFYKQQMIUJJ-UHFFFAOYSA-N
MW806.97 g/mol
LogP6.28
Rot. Bonds14

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 3360443) has the molecular formula C42H42N6O7S2 and a molecular weight of 806.97 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID3360443
Molecular FormulaC42H42N6O7S2
Molecular Weight806.97 g/mol
Exact Mass806.26
IUPAC NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CSc4nnnn4-c4ccc(O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)cc1
InChIInChI=1S/C42H42N6O7S2/c1-27-8-22-36(23-9-27)57(52,53)45-37(24-29-6-4-3-5-7-29)40(51)43-33-16-14-32(15-17-33)41-54-38(28(2)39(55-41)31-12-10-30(25-49)11-13-31)26-56-42-44-46-47-48(42)34-18-20-35(50)21-19-34/h3-23,28,37-39,41,45,49-50H,24-26H2,1-2H3,(H,43,51)
InChIKeyFVZXFYKQQMIUJJ-UHFFFAOYSA-N
XLogP6.28
TPSA177.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

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Related Compounds

(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6686380
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4305531
(2R)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6708146
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4144874
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4217257
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3527434
(2R)-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6705313
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6697640
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6706040
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6704653
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688654
(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6706193

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 3360443) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CSc4nnnn4-c4ccc(O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)cc1.
What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is FVZXFYKQQMIUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O7S2/c1-27-8-22-36(23-9-27)57(52,53)45-37(24-29-6-4-3-5-7-29)40(51)43-33-16-14-32(15-17-33)41-54-38(28(2)39(55-41)31-12-10-30(25-49)11-13-31)26-56-42-44-46-47-48(42)34-18-20-35(50)21-19-34/h3-23,28,37-39,41,45,49-50H,24-26H2,1-2H3,(H,43,51).
What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 806.97 g/mol, XLogP of 6.28, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 3360443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).