carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride

C28H28Cl2N4O7 — CID 176532030

IUPACcarbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride
SMILESCCN(C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O.Cl.O=C=O
InChIInChI=1S/C27H27ClN4O5.CO2.ClH/c1-2-32(23(25(34)35)14-17-6-4-3-5-7-17)24(33)15-19-10-13-21(16-22(19)28)37-26(36)18-8-11-20(12-9-18)31-27(29)30;2-1-3;/h3-13,16,23H,2,14-15H2,1H3,(H,34,35)(H4,29,30,31);;1H/t23-;;/m0../s1
InChIKeyWORKEVIOMYWLRH-IFUPQEAVSA-N
MW603.46 g/mol
LogP3.39
Rot. Bonds10

About carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride

carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 176532030) has the molecular formula C28H28Cl2N4O7 and a molecular weight of 603.46 g/mol. Its IUPAC name is carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride
PubChem CID176532030
Molecular FormulaC28H28Cl2N4O7
Molecular Weight603.46 g/mol
Exact Mass602.13
IUPAC Namecarbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride
SMILESCCN(C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O.Cl.O=C=O
InChIInChI=1S/C27H27ClN4O5.CO2.ClH/c1-2-32(23(25(34)35)14-17-6-4-3-5-7-17)24(33)15-19-10-13-21(16-22(19)28)37-26(36)18-8-11-20(12-9-18)31-27(29)30;2-1-3;/h3-13,16,23H,2,14-15H2,1H3,(H,34,35)(H4,29,30,31);;1H/t23-;;/m0../s1
InChIKeyWORKEVIOMYWLRH-IFUPQEAVSA-N
XLogP3.39
TPSA182.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(carbon dioxide);[3-chloro-4-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 176531496
4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
CID 71516565
[3-chloro-4-[3-(3-methylphenyl)-2-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 159968217
2-[3-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]phenyl]acetic acid
CID 89451929
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid
CID 90291203
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
CID 90291207
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride (CID 176532030) is carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride is CCN(C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O.Cl.O=C=O.
What is the InChIKey of carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride?
The InChIKey is WORKEVIOMYWLRH-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H27ClN4O5.CO2.ClH/c1-2-32(23(25(34)35)14-17-6-4-3-5-7-17)24(33)15-19-10-13-21(16-22(19)28)37-26(36)18-8-11-20(12-9-18)31-27(29)30;2-1-3;/h3-13,16,23H,2,14-15H2,1H3,(H,34,35)(H4,29,30,31);;1H/t23-;;/m0../s1.
What are the key properties of carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride?
carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 603.46 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S)-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-ethylamino]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 176532030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).