(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

C24H39N5O6S — CID 70259180

IUPAC(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCCCOc1c(C)cc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)cc1C
InChIInChI=1S/C24H39N5O6S/c1-5-11-35-21-16(3)13-18(14-17(21)4)36(33,34)28-19(7-6-9-27-24(25)26)22(30)29-10-8-15(2)12-20(29)23(31)32/h13-15,19-20,28H,5-12H2,1-4H3,(H,31,32)(H4,25,26,27)/t15-,19+,20-/m1/s1
InChIKeyIWADBMZAPSXNND-UIAACRFSSA-N
MW525.67 g/mol
LogP1.50
Rot. Bonds12

About (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 70259180) has the molecular formula C24H39N5O6S and a molecular weight of 525.67 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID70259180
Molecular FormulaC24H39N5O6S
Molecular Weight525.67 g/mol
Exact Mass525.26
IUPAC Name(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCCCOc1c(C)cc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)cc1C
InChIInChI=1S/C24H39N5O6S/c1-5-11-35-21-16(3)13-18(14-17(21)4)36(33,34)28-19(7-6-9-27-24(25)26)22(30)29-10-8-15(2)12-20(29)23(31)32/h13-15,19-20,28H,5-12H2,1-4H3,(H,31,32)(H4,25,26,27)/t15-,19+,20-/m1/s1
InChIKeyIWADBMZAPSXNND-UIAACRFSSA-N
XLogP1.50
TPSA177.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (CID 70259180) is (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is CCCOc1c(C)cc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)cc1C.
What is the InChIKey of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is IWADBMZAPSXNND-UIAACRFSSA-N. The full InChI is InChI=1S/C24H39N5O6S/c1-5-11-35-21-16(3)13-18(14-17(21)4)36(33,34)28-19(7-6-9-27-24(25)26)22(30)29-10-8-15(2)12-20(29)23(31)32/h13-15,19-20,28H,5-12H2,1-4H3,(H,31,32)(H4,25,26,27)/t15-,19+,20-/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 525.67 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 70259180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).