(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide

C36H49N5O5 — CID 143969928

IUPAC(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNN1O
InChIInChI=1S/C36H49N5O5/c1-25(2)34(40-20-12-19-37-41(40)45)36(44)38-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)39-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,37,42,45H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)/t30?,31?,32-,34-/m0/s1
InChIKeyJXFKEWIQTHIRQN-VDSGLISKSA-N
MW631.82 g/mol
LogP3.73
Rot. Bonds15

About (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide

(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide (PubChem CID 143969928) has the molecular formula C36H49N5O5 and a molecular weight of 631.82 g/mol. Its IUPAC name is (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
PubChem CID143969928
Molecular FormulaC36H49N5O5
Molecular Weight631.82 g/mol
Exact Mass631.37
IUPAC Name(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNN1O
InChIInChI=1S/C36H49N5O5/c1-25(2)34(40-20-12-19-37-41(40)45)36(44)38-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)39-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,37,42,45H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)/t30?,31?,32-,34-/m0/s1
InChIKeyJXFKEWIQTHIRQN-VDSGLISKSA-N
XLogP3.73
TPSA126.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide with MolForge

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Related Compounds

N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
CID 123426785
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
CID 5493699
disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate
CID 11556831
calcium;disodium;bis([(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate)
CID 140556636
(2R)-2-(1,3-diazinan-1-yl)-N-[(2R,4S,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 124633669
(2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 101161866
(2S)-2-(1,3-diazinan-1-yl)-N-[(4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 46783790
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
CID 159013026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide (CID 143969928) is (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide is Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNN1O.
What is the InChIKey of (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide?
The InChIKey is JXFKEWIQTHIRQN-VDSGLISKSA-N. The full InChI is InChI=1S/C36H49N5O5/c1-25(2)34(40-20-12-19-37-41(40)45)36(44)38-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)39-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,37,42,45H,12,19-24H2,1-4H3,(H,38,44)(H,39,43)/t30?,31?,32-,34-/m0/s1.
What are the key properties of (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide?
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide has a molecular weight of 631.82 g/mol, XLogP of 3.73, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide is sourced from PubChem (CID 143969928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).