methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride

C24H30Cl2N3O8- — CID 158626383

IUPACmethyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride
SMILESCOC(=O)C1=CO[C@@H](OC(=O)[C@@H](N)Cc2ccccc2)[C@@H]2C(COC(=O)[C@@H](N)CC(N)=O)=CC[C@H]12.Cl.[Cl-]
InChIInChI=1S/C24H29N3O8.2ClH/c1-32-21(29)16-12-34-24(35-23(31)17(25)9-13-5-3-2-4-6-13)20-14(7-8-15(16)20)11-33-22(30)18(26)10-19(27)28;;/h2-7,12,15,17-18,20,24H,8-11,25-26H2,1H3,(H2,27,28);2*1H/p-1/t15-,17+,18+,20-,24+;;/m1../s1
InChIKeyCIGDLXFZICUZAE-QJVXORPCSA-M
MW559.42 g/mol
LogP-2.75
Rot. Bonds10

About methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride

methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride (PubChem CID 158626383) has the molecular formula C24H30Cl2N3O8- and a molecular weight of 559.42 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride
PubChem CID158626383
Molecular FormulaC24H30Cl2N3O8-
Molecular Weight559.42 g/mol
Exact Mass558.14
IUPAC Namemethyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride
SMILESCOC(=O)C1=CO[C@@H](OC(=O)[C@@H](N)Cc2ccccc2)[C@@H]2C(COC(=O)[C@@H](N)CC(N)=O)=CC[C@H]12.Cl.[Cl-]
InChIInChI=1S/C24H29N3O8.2ClH/c1-32-21(29)16-12-34-24(35-23(31)17(25)9-13-5-3-2-4-6-13)20-14(7-8-15(16)20)11-33-22(30)18(26)10-19(27)28;;/h2-7,12,15,17-18,20,24H,8-11,25-26H2,1H3,(H2,27,28);2*1H/p-1/t15-,17+,18+,20-,24+;;/m1../s1
InChIKeyCIGDLXFZICUZAE-QJVXORPCSA-M
XLogP-2.75
TPSA183.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride with MolForge

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Related Compounds

methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 142634069
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride?
The IUPAC name of methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride (CID 158626383) is methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride.
What is the SMILES notation for methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride?
The canonical SMILES for methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride is COC(=O)C1=CO[C@@H](OC(=O)[C@@H](N)Cc2ccccc2)[C@@H]2C(COC(=O)[C@@H](N)CC(N)=O)=CC[C@H]12.Cl.[Cl-].
What is the InChIKey of methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride?
The InChIKey is CIGDLXFZICUZAE-QJVXORPCSA-M. The full InChI is InChI=1S/C24H29N3O8.2ClH/c1-32-21(29)16-12-34-24(35-23(31)17(25)9-13-5-3-2-4-6-13)20-14(7-8-15(16)20)11-33-22(30)18(26)10-19(27)28;;/h2-7,12,15,17-18,20,24H,8-11,25-26H2,1H3,(H2,27,28);2*1H/p-1/t15-,17+,18+,20-,24+;;/m1../s1.
What are the key properties of methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride?
methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride has a molecular weight of 559.42 g/mol, XLogP of -2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7aS)-1-[(2S)-2-amino-3-phenylpropanoyl]oxy-7-[[(2S)-2,4-diamino-4-oxobutanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;chloride;hydrochloride is sourced from PubChem (CID 158626383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).