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

C37H49N5O7S — CID 70565530

IUPACmethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C2
InChIInChI=1S/C37H49N5O7S/c1-49-35(48)36-17-24-14-25(18-36)20-37(39,19-24)32(36)31(45)29(16-22-6-4-3-5-7-22)41-30(44)21-40-34(47)28(12-13-50-2)42-33(46)27(38)15-23-8-10-26(43)11-9-23/h3-11,24-25,27-29,32,43H,12-21,38-39H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)/t24?,25?,27-,28+,29-,32?,36?,37?/m0/s1
InChIKeyHPEORNFCKMWGDU-BJIDSNTRSA-N
MW707.89 g/mol
LogP1.61
Rot. Bonds16

About 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

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 (PubChem CID 70565530) has the molecular formula C37H49N5O7S and a molecular weight of 707.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70565530
Molecular FormulaC37H49N5O7S
Molecular Weight707.89 g/mol
Exact Mass707.34
IUPAC Namemethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C2
InChIInChI=1S/C37H49N5O7S/c1-49-35(48)36-17-24-14-25(18-36)20-37(39,19-24)32(36)31(45)29(16-22-6-4-3-5-7-22)41-30(44)21-40-34(47)28(12-13-50-2)42-33(46)27(38)15-23-8-10-26(43)11-9-23/h3-11,24-25,27-29,32,43H,12-21,38-39H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)/t24?,25?,27-,28+,29-,32?,36?,37?/m0/s1
InChIKeyHPEORNFCKMWGDU-BJIDSNTRSA-N
XLogP1.61
TPSA202.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
CID 70568389
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
(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 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 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
(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
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
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137
(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11657592
1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 13174931
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C2.
What is the InChIKey of 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?
The InChIKey is HPEORNFCKMWGDU-BJIDSNTRSA-N. The full InChI is InChI=1S/C37H49N5O7S/c1-49-35(48)36-17-24-14-25(18-36)20-37(39,19-24)32(36)31(45)29(16-22-6-4-3-5-7-22)41-30(44)21-40-34(47)28(12-13-50-2)42-33(46)27(38)15-23-8-10-26(43)11-9-23/h3-11,24-25,27-29,32,43H,12-21,38-39H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)/t24?,25?,27-,28+,29-,32?,36?,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 707.89 g/mol, XLogP of 1.61, 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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate is sourced from PubChem (CID 70565530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).