1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C38H44N6O4S — CID 6685817

IUPAC1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CSc2nnnn2-c2ccccc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C38H44N6O4S/c1-24-33(23-49-37-41-42-43-44(37)32-5-3-2-4-6-32)47-35(48-34(24)30-11-9-26(22-45)10-12-30)31-13-7-25(8-14-31)21-39-36(46)40-38-18-27-15-28(19-38)17-29(16-27)20-38/h2-14,24,27-29,33-35,45H,15-23H2,1H3,(H2,39,40,46)/t24-,27?,28?,29?,33+,34+,35+,38?/m0/s1
InChIKeyYKCQQYANSKTOAA-OQRSGWQMSA-N
MW680.88 g/mol
LogP6.51
Rot. Bonds10

About 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6685817) has the molecular formula C38H44N6O4S and a molecular weight of 680.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
PubChem CID6685817
Molecular FormulaC38H44N6O4S
Molecular Weight680.88 g/mol
Exact Mass680.31
IUPAC Name1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@H]1[C@@H](CSc2nnnn2-c2ccccc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C38H44N6O4S/c1-24-33(23-49-37-41-42-43-44(37)32-5-3-2-4-6-32)47-35(48-34(24)30-11-9-26(22-45)10-12-30)31-13-7-25(8-14-31)21-39-36(46)40-38-18-27-15-28(19-38)17-29(16-27)20-38/h2-14,24,27-29,33-35,45H,15-23H2,1H3,(H2,39,40,46)/t24-,27?,28?,29?,33+,34+,35+,38?/m0/s1
InChIKeyYKCQQYANSKTOAA-OQRSGWQMSA-N
XLogP6.51
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea with MolForge

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Related Compounds

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5065489
1-benzyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4624257
1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6688573
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6691540
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 5100937
4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684783
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]benzamide
CID 6686373
1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5103330
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 6685804
1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3676006
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3429069
1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6691581

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6685817) is 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@H]1[C@@H](CSc2nnnn2-c2ccccc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
The InChIKey is YKCQQYANSKTOAA-OQRSGWQMSA-N. The full InChI is InChI=1S/C38H44N6O4S/c1-24-33(23-49-37-41-42-43-44(37)32-5-3-2-4-6-32)47-35(48-34(24)30-11-9-26(22-45)10-12-30)31-13-7-25(8-14-31)21-39-36(46)40-38-18-27-15-28(19-38)17-29(16-27)20-38/h2-14,24,27-29,33-35,45H,15-23H2,1H3,(H2,39,40,46)/t24-,27?,28?,29?,33+,34+,35+,38?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 680.88 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).