methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride

C24H34ClN3O4 — CID 70565192

IUPACmethyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CN)C2.Cl
InChIInChI=1S/C24H33N3O4.ClH/c1-27(19(28)14-25)18(9-15-6-4-3-5-7-15)20(29)21-23(22(30)31-2)10-16-8-17(11-23)13-24(21,26)12-16;/h3-7,16-18,21H,8-14,25-26H2,1-2H3;1H/t16?,17?,18-,21?,23?,24?;/m0./s1
InChIKeyMIOMDLVLBFVLLH-XEMJDJHPSA-N
MW464.01 g/mol
LogP1.70
Rot. Bonds7

About methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride

methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride (PubChem CID 70565192) has the molecular formula C24H34ClN3O4 and a molecular weight of 464.01 g/mol. Its IUPAC name is methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride
PubChem CID70565192
Molecular FormulaC24H34ClN3O4
Molecular Weight464.01 g/mol
Exact Mass463.22
IUPAC Namemethyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CN)C2.Cl
InChIInChI=1S/C24H33N3O4.ClH/c1-27(19(28)14-25)18(9-15-6-4-3-5-7-15)20(29)21-23(22(30)31-2)10-16-8-17(11-23)13-24(21,26)12-16;/h3-7,16-18,21H,8-14,25-26H2,1-2H3;1H/t16?,17?,18-,21?,23?,24?;/m0./s1
InChIKeyMIOMDLVLBFVLLH-XEMJDJHPSA-N
XLogP1.70
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride (CID 70565192) is methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride is COC(=O)C12CC3CC(CC(N)(C3)C1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CN)C2.Cl.
What is the InChIKey of methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride?
The InChIKey is MIOMDLVLBFVLLH-XEMJDJHPSA-N. The full InChI is InChI=1S/C24H33N3O4.ClH/c1-27(19(28)14-25)18(9-15-6-4-3-5-7-15)20(29)21-23(22(30)31-2)10-16-8-17(11-23)13-24(21,26)12-16;/h3-7,16-18,21H,8-14,25-26H2,1-2H3;1H/t16?,17?,18-,21?,23?,24?;/m0./s1.
What are the key properties of methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride?
methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2S)-2-[(2-aminoacetyl)-methylamino]-3-phenylpropanoyl]adamantane-1-carboxylate;hydrochloride is sourced from PubChem (CID 70565192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).