2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C31H43ClN6O8S — CID 88876922

IUPAC2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)OS(=O)(=O)CCNC(=O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H43ClN6O8S/c32-24-12-14-26(15-13-24)38(25-5-2-1-3-6-25)31(41)45-20-23-10-8-22(9-11-23)19-44-21-28(39)36-17-18-47(42,43)46-29(40)27(33)7-4-16-37-30(34)35/h1-3,5-6,12-15,22-23,27H,4,7-11,16-21,33H2,(H,36,39)(H4,34,35,37)/t22?,23?,27-/m0/s1
InChIKeyVHXXAZUPIYNPJZ-GMKWRKAISA-N
MW695.24 g/mol
LogP2.81
Rot. Bonds17

About 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 88876922) has the molecular formula C31H43ClN6O8S and a molecular weight of 695.24 g/mol. Its IUPAC name is 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID88876922
Molecular FormulaC31H43ClN6O8S
Molecular Weight695.24 g/mol
Exact Mass694.26
IUPAC Name2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCC[C@H](N)C(=O)OS(=O)(=O)CCNC(=O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H43ClN6O8S/c32-24-12-14-26(15-13-24)38(25-5-2-1-3-6-25)31(41)45-20-23-10-8-22(9-11-23)19-44-21-28(39)36-17-18-47(42,43)46-29(40)27(33)7-4-16-37-30(34)35/h1-3,5-6,12-15,22-23,27H,4,7-11,16-21,33H2,(H,36,39)(H4,34,35,37)/t22?,23?,27-/m0/s1
InChIKeyVHXXAZUPIYNPJZ-GMKWRKAISA-N
XLogP2.81
TPSA218.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.24
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate with MolForge

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Related Compounds

2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
CID 88876702
potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
CID 173465986
cyclohexylmethyl N-(4-chlorophenyl)-N-phenylcarbamate;2-methoxyacetamide
CID 169189359
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 151116248
N-(2-amino-2-phenylethyl)-2-(cyclopropylmethoxy)acetamide;hydrochloride
CID 119529587
cyclohexylmethyl N-(4-chlorophenyl)-N-(4-hydroxyphenyl)carbamate
CID 143865656
sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2-chloro-N-[2-[[2-(cyclopropylmethoxy)acetyl]amino]ethyl]benzamide
CID 47036707
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-(cyclopropylmethoxy)acetamide
CID 111450934
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
CID 70559434
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 88876922) is 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](N)C(=O)OS(=O)(=O)CCNC(=O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is VHXXAZUPIYNPJZ-GMKWRKAISA-N. The full InChI is InChI=1S/C31H43ClN6O8S/c32-24-12-14-26(15-13-24)38(25-5-2-1-3-6-25)31(41)45-20-23-10-8-22(9-11-23)19-44-21-28(39)36-17-18-47(42,43)46-29(40)27(33)7-4-16-37-30(34)35/h1-3,5-6,12-15,22-23,27H,4,7-11,16-21,33H2,(H,36,39)(H4,34,35,37)/t22?,23?,27-/m0/s1.
What are the key properties of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 695.24 g/mol, XLogP of 2.81, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 88876922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).