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

C33H46N4O7S — CID 158155897

IUPACmethyl 3-amino-2-[2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)C(=Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H46N4O7S/c1-31(2,3)44-30(42)37-23(11-12-45-5)28(40)35-19-25(38)36-24(14-20-9-7-6-8-10-20)26(39)27-32(29(41)43-4)15-21-13-22(16-32)18-33(27,34)17-21/h6-10,14,21-23,27H,11-13,15-19,34H2,1-5H3,(H,35,40)(H,36,38)(H,37,42)/t21?,22?,23-,27?,32?,33?/m1/s1
InChIKeyFVRJPHBEDNHAMP-ZOWQZNFHSA-N
MW642.82 g/mol
LogP3.17
Rot. Bonds12

About 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

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 (PubChem CID 158155897) has the molecular formula C33H46N4O7S and a molecular weight of 642.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]adamantane-1-carboxylate
PubChem CID158155897
Molecular FormulaC33H46N4O7S
Molecular Weight642.82 g/mol
Exact Mass642.31
IUPAC Namemethyl 3-amino-2-[2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)C(=Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C33H46N4O7S/c1-31(2,3)44-30(42)37-23(11-12-45-5)28(40)35-19-25(38)36-24(14-20-9-7-6-8-10-20)26(39)27-32(29(41)43-4)15-21-13-22(16-32)18-33(27,34)17-21/h6-10,14,21-23,27H,11-13,15-19,34H2,1-5H3,(H,35,40)(H,36,38)(H,37,42)/t21?,22?,23-,27?,32?,33?/m1/s1
InChIKeyFVRJPHBEDNHAMP-ZOWQZNFHSA-N
XLogP3.17
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.82
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[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
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)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
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
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
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)C(=Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is FVRJPHBEDNHAMP-ZOWQZNFHSA-N. The full InChI is InChI=1S/C33H46N4O7S/c1-31(2,3)44-30(42)37-23(11-12-45-5)28(40)35-19-25(38)36-24(14-20-9-7-6-8-10-20)26(39)27-32(29(41)43-4)15-21-13-22(16-32)18-33(27,34)17-21/h6-10,14,21-23,27H,11-13,15-19,34H2,1-5H3,(H,35,40)(H,36,38)(H,37,42)/t21?,22?,23-,27?,32?,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 642.82 g/mol, XLogP of 3.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158155897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).