[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate

C39H50N6O7 — CID 143663909

IUPAC[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCN(C(N)=O)C1=O)OC(N)=O
InChIInChI=1S/C39H50N6O7/c1-25(2)34(44-19-12-20-45(37(40)48)39(44)50)36(47)42-30(21-28-15-7-5-8-16-28)23-32(52-38(41)49)31(22-29-17-9-6-10-18-29)43-33(46)24-51-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H2,40,48)(H2,41,49)(H,42,47)(H,43,46)/t30-,31-,32-,34-/m0/s1
InChIKeyVJHYLHBIBLDGHY-SUGCFTRWSA-N
MW714.86 g/mol
LogP4.22
Rot. Bonds16

About [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate

[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate (PubChem CID 143663909) has the molecular formula C39H50N6O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate
PubChem CID143663909
Molecular FormulaC39H50N6O7
Molecular Weight714.86 g/mol
Exact Mass714.37
IUPAC Name[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCN(C(N)=O)C1=O)OC(N)=O
InChIInChI=1S/C39H50N6O7/c1-25(2)34(44-19-12-20-45(37(40)48)39(44)50)36(47)42-30(21-28-15-7-5-8-16-28)23-32(52-38(41)49)31(22-29-17-9-6-10-18-29)43-33(46)24-51-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H2,40,48)(H2,41,49)(H,42,47)(H,43,46)/t30-,31-,32-,34-/m0/s1
InChIKeyVJHYLHBIBLDGHY-SUGCFTRWSA-N
XLogP4.22
TPSA186.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.86
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate with MolForge

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Related Compounds

(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
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
calcium 1-[(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]oxyethyl phosphate
CID 11657863
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
(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-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
(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
N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 66765792
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
[(5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-4,6-diphenylhexyl] dihydrogen phosphate
CID 67235637
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate?
The IUPAC name of [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate (CID 143663909) is [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate.
What is the SMILES notation for [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate?
The canonical SMILES for [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCN(C(N)=O)C1=O)OC(N)=O.
What is the InChIKey of [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate?
The InChIKey is VJHYLHBIBLDGHY-SUGCFTRWSA-N. The full InChI is InChI=1S/C39H50N6O7/c1-25(2)34(44-19-12-20-45(37(40)48)39(44)50)36(47)42-30(21-28-15-7-5-8-16-28)23-32(52-38(41)49)31(22-29-17-9-6-10-18-29)43-33(46)24-51-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34H,12,19-24H2,1-4H3,(H2,40,48)(H2,41,49)(H,42,47)(H,43,46)/t30-,31-,32-,34-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate?
[(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate has a molecular weight of 714.86 g/mol, XLogP of 4.22, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-[[(2S)-2-(3-carbamoyl-2-oxo-1,3-diazinan-1-yl)-3-methylbutanoyl]amino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-3-yl] carbamate is sourced from PubChem (CID 143663909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).