(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C21H34N4O7S — CID 124519068

IUPAC(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCOc1c(C)cc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C
InChIInChI=1S/C21H34N4O7S/c1-12-11-16(13(2)14(3)17(12)31-7)33(29,30)25(20(28)32-21(4,5)6)15(18(26)27)9-8-10-24-19(22)23/h11,15H,8-10H2,1-7H3,(H,26,27)(H4,22,23,24)/t15-/m1/s1
InChIKeyAXWNHNUMCUCXME-OAHLLOKOSA-N
MW486.59 g/mol
LogP2.05
Rot. Bonds9

About (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 124519068) has the molecular formula C21H34N4O7S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID124519068
Molecular FormulaC21H34N4O7S
Molecular Weight486.59 g/mol
Exact Mass486.21
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCOc1c(C)cc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C
InChIInChI=1S/C21H34N4O7S/c1-12-11-16(13(2)14(3)17(12)31-7)33(29,30)25(20(28)32-21(4,5)6)15(18(26)27)9-8-10-24-19(22)23/h11,15H,8-10H2,1-7H3,(H,26,27)(H4,22,23,24)/t15-/m1/s1
InChIKeyAXWNHNUMCUCXME-OAHLLOKOSA-N
XLogP2.05
TPSA174.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 124519068) is (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is COc1c(C)cc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN=C(N)N)C(=O)O)c(C)c1C.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is AXWNHNUMCUCXME-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H34N4O7S/c1-12-11-16(13(2)14(3)17(12)31-7)33(29,30)25(20(28)32-21(4,5)6)15(18(26)27)9-8-10-24-19(22)23/h11,15H,8-10H2,1-7H3,(H,26,27)(H4,22,23,24)/t15-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 486.59 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 124519068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).