methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate

C34H50N4O7S — CID 70565058

IUPACmethyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H50N4O7S/c1-32(2,3)45-31(43)37-24(12-13-46-6)29(41)36-20-26(39)38(4)25(15-21-10-8-7-9-11-21)27(40)28-33(30(42)44-5)16-22-14-23(17-33)19-34(28,35)18-22/h7-11,22-25,28H,12-20,35H2,1-6H3,(H,36,41)(H,37,43)/t22?,23?,24-,25+,28?,33?,34?/m1/s1
InChIKeyYKACKAUEUFRUEB-HEDRCGJESA-N
MW658.86 g/mol
LogP3.08
Rot. Bonds13

About methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate

methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate (PubChem CID 70565058) has the molecular formula C34H50N4O7S and a molecular weight of 658.86 g/mol. Its IUPAC name is methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
PubChem CID70565058
Molecular FormulaC34H50N4O7S
Molecular Weight658.86 g/mol
Exact Mass658.34
IUPAC Namemethyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H50N4O7S/c1-32(2,3)45-31(43)37-24(12-13-46-6)29(41)36-20-26(39)38(4)25(15-21-10-8-7-9-11-21)27(40)28-33(30(42)44-5)16-22-14-23(17-33)19-34(28,35)18-22/h7-11,22-25,28H,12-20,35H2,1-6H3,(H,36,41)(H,37,43)/t22?,23?,24-,25+,28?,33?,34?/m1/s1
InChIKeyYKACKAUEUFRUEB-HEDRCGJESA-N
XLogP3.08
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.86
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate with MolForge

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Related Compounds

methyl 3-amino-2-[2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]adamantane-1-carboxylate
CID 158155897
methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride
CID 70565192
methyl 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
CID 70568389
methyl 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
CID 70565530
methyl 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
CID 70566114
3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride
CID 70565487
tert-butyl N-[(2S)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 22810726
ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 10952607
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate
CID 70567615
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate (CID 70565058) is methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate?
The InChIKey is YKACKAUEUFRUEB-HEDRCGJESA-N. The full InChI is InChI=1S/C34H50N4O7S/c1-32(2,3)45-31(43)37-24(12-13-46-6)29(41)36-20-26(39)38(4)25(15-21-10-8-7-9-11-21)27(40)28-33(30(42)44-5)16-22-14-23(17-33)19-34(28,35)18-22/h7-11,22-25,28H,12-20,35H2,1-6H3,(H,36,41)(H,37,43)/t22?,23?,24-,25+,28?,33?,34?/m1/s1.
What are the key properties of methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate?
methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate has a molecular weight of 658.86 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2S)-2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate is sourced from PubChem (CID 70565058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).