methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate

C25H38N4O6 — CID 163448272

IUPACmethyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)N1
InChIInChI=1S/C25H38N4O6/c1-15(2)20(27-24(34)25(3,4)5)21(31)26-19(14-16-9-7-10-17(30)13-16)22(32)29-12-8-11-18(28-29)23(33)35-6/h7,9-10,13,15,18-20,28,30H,8,11-12,14H2,1-6H3,(H,26,31)(H,27,34)/t18?,19-,20-/m0/s1
InChIKeyBEJIUELNGOHLSI-YPJRHXLCSA-N
MW490.60 g/mol
LogP1.27
Rot. Bonds8

About methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate

methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (PubChem CID 163448272) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
PubChem CID163448272
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Namemethyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)N1
InChIInChI=1S/C25H38N4O6/c1-15(2)20(27-24(34)25(3,4)5)21(31)26-19(14-16-9-7-10-17(30)13-16)22(32)29-12-8-11-18(28-29)23(33)35-6/h7,9-10,13,15,18-20,28,30H,8,11-12,14H2,1-6H3,(H,26,31)(H,27,34)/t18?,19-,20-/m0/s1
InChIKeyBEJIUELNGOHLSI-YPJRHXLCSA-N
XLogP1.27
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 154954503
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 67958041
methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 170197006
propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 135291170
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 89388776
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67959575
methyl 1-[2-[[2-[[4-(2-ethylquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]diazinane-3-carboxylate
CID 123270971
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
CID 135353132

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (CID 163448272) is methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate is COC(=O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)N1.
What is the InChIKey of methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?
The InChIKey is BEJIUELNGOHLSI-YPJRHXLCSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-15(2)20(27-24(34)25(3,4)5)21(31)26-19(14-16-9-7-10-17(30)13-16)22(32)29-12-8-11-18(28-29)23(33)35-6/h7,9-10,13,15,18-20,28,30H,8,11-12,14H2,1-6H3,(H,26,31)(H,27,34)/t18?,19-,20-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate?
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 163448272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).