ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate

C27H37N7O5S — CID 23646605

IUPACethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIInChI=1S/C27H37N7O5S/c1-3-39-26(38)20-16-40-24(33-20)22(35)18(11-7-13-31-27(28)29)32-23(36)21-12-8-14-34(21)25(37)19(30-2)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-19,21,30H,3,7-8,11-15H2,1-2H3,(H,32,36)(H4,28,29,31)/t18?,19-,21+/m1/s1
InChIKeyLPKAGHKXANUXHY-FQRLBTLJSA-N
MW571.70 g/mol
LogP0.86
Rot. Bonds14

About ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate (PubChem CID 23646605) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate
PubChem CID23646605
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Nameethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIInChI=1S/C27H37N7O5S/c1-3-39-26(38)20-16-40-24(33-20)22(35)18(11-7-13-31-27(28)29)32-23(36)21-12-8-14-34(21)25(37)19(30-2)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-19,21,30H,3,7-8,11-15H2,1-2H3,(H,32,36)(H4,28,29,31)/t18?,19-,21+/m1/s1
InChIKeyLPKAGHKXANUXHY-FQRLBTLJSA-N
XLogP0.86
TPSA182.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate (CID 23646605) is ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1.
What is the InChIKey of ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LPKAGHKXANUXHY-FQRLBTLJSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-3-39-26(38)20-16-40-24(33-20)22(35)18(11-7-13-31-27(28)29)32-23(36)21-12-8-14-34(21)25(37)19(30-2)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-19,21,30H,3,7-8,11-15H2,1-2H3,(H,32,36)(H4,28,29,31)/t18?,19-,21+/m1/s1.
What are the key properties of ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 0.86, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 23646605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).