[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate

C44H60N6O7 — CID 171358525

IUPAC[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)[C@@H](NC(=O)CN)C(C)C
InChIInChI=1S/C44H60N6O7/c1-28(2)39(49-37(51)26-45)43(54)57-36(35(24-33-19-11-8-12-20-33)48-38(52)27-56-41-30(5)15-13-16-31(41)6)25-34(23-32-17-9-7-10-18-32)47-42(53)40(29(3)4)50-22-14-21-46-44(50)55/h7-13,15-20,28-29,34-36,39-40H,14,21-27,45H2,1-6H3,(H,46,55)(H,47,53)(H,48,52)(H,49,51)/t34-,35-,36-,39-,40-/m0/s1
InChIKeyYFCFXWLSQZHMNZ-SPLFNAQJSA-N
MW785.00 g/mol
LogP3.98
Rot. Bonds20

About [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate

[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate (PubChem CID 171358525) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
PubChem CID171358525
Molecular FormulaC44H60N6O7
Molecular Weight785.00 g/mol
Exact Mass784.45
IUPAC Name[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)[C@@H](NC(=O)CN)C(C)C
InChIInChI=1S/C44H60N6O7/c1-28(2)39(49-37(51)26-45)43(54)57-36(35(24-33-19-11-8-12-20-33)48-38(52)27-56-41-30(5)15-13-16-31(41)6)25-34(23-32-17-9-7-10-18-32)47-42(53)40(29(3)4)50-22-14-21-46-44(50)55/h7-13,15-20,28-29,34-36,39-40H,14,21-27,45H2,1-6H3,(H,46,55)(H,47,53)(H,48,52)(H,49,51)/t34-,35-,36-,39-,40-/m0/s1
InChIKeyYFCFXWLSQZHMNZ-SPLFNAQJSA-N
XLogP3.98
TPSA181.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.00
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?
The IUPAC name of [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate (CID 171358525) is [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?
The canonical SMILES for [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)[C@@H](NC(=O)CN)C(C)C.
What is the InChIKey of [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?
The InChIKey is YFCFXWLSQZHMNZ-SPLFNAQJSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-28(2)39(49-37(51)26-45)43(54)57-36(35(24-33-19-11-8-12-20-33)48-38(52)27-56-41-30(5)15-13-16-31(41)6)25-34(23-32-17-9-7-10-18-32)47-42(53)40(29(3)4)50-22-14-21-46-44(50)55/h7-13,15-20,28-29,34-36,39-40H,14,21-27,45H2,1-6H3,(H,46,55)(H,47,53)(H,48,52)(H,49,51)/t34-,35-,36-,39-,40-/m0/s1.
What are the key properties of [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?
[(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate has a molecular weight of 785.00 g/mol, XLogP of 3.98, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 171358525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).