benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate

C27H38N4O6S — CID 54269053

IUPACbenzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN=C(N)N)C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C27H38N4O6S/c1-18-15-19(2)23(20(3)16-18)38(34,35)31(26(33)37-27(4,5)6)22(13-10-14-30-25(28)29)24(32)36-17-21-11-8-7-9-12-21/h7-9,11-12,15-16,22H,10,13-14,17H2,1-6H3,(H4,28,29,30)/t22-/m0/s1
InChIKeyRIWAWFDPADSLST-QFIPXVFZSA-N
MW546.69 g/mol
LogP3.70
Rot. Bonds10

About benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate

benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate (PubChem CID 54269053) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
PubChem CID54269053
Molecular FormulaC27H38N4O6S
Molecular Weight546.69 g/mol
Exact Mass546.25
IUPAC Namebenzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN=C(N)N)C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C27H38N4O6S/c1-18-15-19(2)23(20(3)16-18)38(34,35)31(26(33)37-27(4,5)6)22(13-10-14-30-25(28)29)24(32)36-17-21-11-8-7-9-12-21/h7-9,11-12,15-16,22H,10,13-14,17H2,1-6H3,(H4,28,29,30)/t22-/m0/s1
InChIKeyRIWAWFDPADSLST-QFIPXVFZSA-N
XLogP3.70
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124519068
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10676217
(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
CID 44593779
benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 134251645
methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
benzyl (2R)-2-[chlorosulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920145
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 118276301
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The IUPAC name of benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate (CID 54269053) is benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate is Cc1cc(C)c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCN=C(N)N)C(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
The InChIKey is RIWAWFDPADSLST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-18-15-19(2)23(20(3)16-18)38(34,35)31(26(33)37-27(4,5)6)22(13-10-14-30-25(28)29)24(32)36-17-21-11-8-7-9-12-21/h7-9,11-12,15-16,22H,10,13-14,17H2,1-6H3,(H4,28,29,30)/t22-/m0/s1.
What are the key properties of benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate?
benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate has a molecular weight of 546.69 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2,4,6-trimethylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 54269053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).