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

C40H53N5O9 — CID 70566114

IUPACmethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H53N5O9/c1-23(43-35(50)30(45-37(52)54-38(2,3)4)17-25-11-13-28(46)14-12-25)34(49)42-22-31(47)44-29(16-24-9-7-6-8-10-24)32(48)33-39(36(51)53-5)18-26-15-27(19-39)21-40(33,41)20-26/h6-14,23,26-27,29-30,33,46H,15-22,41H2,1-5H3,(H,42,49)(H,43,50)(H,44,47)(H,45,52)/t23-,26?,27?,29+,30+,33?,39?,40?/m1/s1
InChIKeyIFGLEOHFAWPLOP-PSHLXTHZSA-N
MW747.89 g/mol
LogP2.44
Rot. Bonds14

About 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

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 (PubChem CID 70566114) has the molecular formula C40H53N5O9 and a molecular weight of 747.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70566114
Molecular FormulaC40H53N5O9
Molecular Weight747.89 g/mol
Exact Mass747.38
IUPAC Namemethyl 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
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H53N5O9/c1-23(43-35(50)30(45-37(52)54-38(2,3)4)17-25-11-13-28(46)14-12-25)34(49)42-22-31(47)44-29(16-24-9-7-6-8-10-24)32(48)33-39(36(51)53-5)18-26-15-27(19-39)21-40(33,41)20-26/h6-14,23,26-27,29-30,33,46H,15-22,41H2,1-5H3,(H,42,49)(H,43,50)(H,44,47)(H,45,52)/t23-,26?,27?,29+,30+,33?,39?,40?/m1/s1
InChIKeyIFGLEOHFAWPLOP-PSHLXTHZSA-N
XLogP2.44
TPSA215.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 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
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-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate
CID 70565058
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
methyl (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-methylpentanoate
CID 11285332
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-[2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]adamantane-1-carboxylate
CID 158155897
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is IFGLEOHFAWPLOP-PSHLXTHZSA-N. The full InChI is InChI=1S/C40H53N5O9/c1-23(43-35(50)30(45-37(52)54-38(2,3)4)17-25-11-13-28(46)14-12-25)34(49)42-22-31(47)44-29(16-24-9-7-6-8-10-24)32(48)33-39(36(51)53-5)18-26-15-27(19-39)21-40(33,41)20-26/h6-14,23,26-27,29-30,33,46H,15-22,41H2,1-5H3,(H,42,49)(H,43,50)(H,44,47)(H,45,52)/t23-,26?,27?,29+,30+,33?,39?,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 747.89 g/mol, XLogP of 2.44, 14 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)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxylate is sourced from PubChem (CID 70566114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).