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

C39H53N5O7S — CID 70568389

IUPACmethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(N)C(C)(C)c1ccc(O)cc1)C2
InChIInChI=1S/C39H53N5O7S/c1-37(2,26-10-12-27(45)13-11-26)33(40)35(49)44-28(14-15-52-4)34(48)42-22-30(46)43-29(17-23-8-6-5-7-9-23)31(47)32-38(36(50)51-3)18-24-16-25(19-38)21-39(32,41)20-24/h5-13,24-25,28-29,32-33,45H,14-22,40-41H2,1-4H3,(H,42,48)(H,43,46)(H,44,49)/t24?,25?,28-,29+,32?,33?,38?,39?/m1/s1
InChIKeyDLEQMPPFBREWOS-WDROQELVSA-N
MW735.95 g/mol
LogP2.34
Rot. Bonds16

About 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

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 (PubChem CID 70568389) has the molecular formula C39H53N5O7S and a molecular weight of 735.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70568389
Molecular FormulaC39H53N5O7S
Molecular Weight735.95 g/mol
Exact Mass735.37
IUPAC Namemethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(N)C(C)(C)c1ccc(O)cc1)C2
InChIInChI=1S/C39H53N5O7S/c1-37(2,26-10-12-27(45)13-11-26)33(40)35(49)44-28(14-15-52-4)34(48)42-22-30(46)43-29(17-23-8-6-5-7-9-23)31(47)32-38(36(50)51-3)18-24-16-25(19-38)21-39(32,41)20-24/h5-13,24-25,28-29,32-33,45H,14-22,40-41H2,1-4H3,(H,42,48)(H,43,46)(H,44,49)/t24?,25?,28-,29+,32?,33?,38?,39?/m1/s1
InChIKeyDLEQMPPFBREWOS-WDROQELVSA-N
XLogP2.34
TPSA202.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride
CID 161370957
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(2S,3S)-N-[(2R)-1-[[2-[[(2S)-1-(2-adamantylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-amino-3-methylpentanamide
CID 70480252
(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11700245
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 45255635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(N)C(C)(C)c1ccc(O)cc1)C2.
What is the InChIKey of 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?
The InChIKey is DLEQMPPFBREWOS-WDROQELVSA-N. The full InChI is InChI=1S/C39H53N5O7S/c1-37(2,26-10-12-27(45)13-11-26)33(40)35(49)44-28(14-15-52-4)34(48)42-22-30(46)43-29(17-23-8-6-5-7-9-23)31(47)32-38(36(50)51-3)18-24-16-25(19-38)21-39(32,41)20-24/h5-13,24-25,28-29,32-33,45H,14-22,40-41H2,1-4H3,(H,42,48)(H,43,46)(H,44,49)/t24?,25?,28-,29+,32?,33?,38?,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 735.95 g/mol, XLogP of 2.34, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70568389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).