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

C33H42N8O4S — CID 23644677

IUPAC2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1
InChIInChI=1S/C33H42N8O4S/c1-36-25(20-23-12-6-3-7-13-23)32(45)41-19-9-15-27(41)30(44)39-24(14-8-17-38-33(34)35)28(42)31-40-26(21-46-31)29(43)37-18-16-22-10-4-2-5-11-22/h2-7,10-13,21,24-25,27,36H,8-9,14-20H2,1H3,(H,37,43)(H,39,44)(H4,34,35,38)/t24?,25-,27+/m1/s1
InChIKeyNUZPYXWXEQRGQT-CVWIZFJUSA-N
MW646.82 g/mol
LogP1.66
Rot. Bonds16

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

2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 23644677) has the molecular formula C33H42N8O4S and a molecular weight of 646.82 g/mol. Its IUPAC name is 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID23644677
Molecular FormulaC33H42N8O4S
Molecular Weight646.82 g/mol
Exact Mass646.30
IUPAC Name2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1
InChIInChI=1S/C33H42N8O4S/c1-36-25(20-23-12-6-3-7-13-23)32(45)41-19-9-15-27(41)30(44)39-24(14-8-17-38-33(34)35)28(42)31-40-26(21-46-31)29(43)37-18-16-22-10-4-2-5-11-22/h2-7,10-13,21,24-25,27,36H,8-9,14-20H2,1H3,(H,37,43)(H,39,44)(H4,34,35,38)/t24?,25-,27+/m1/s1
InChIKeyNUZPYXWXEQRGQT-CVWIZFJUSA-N
XLogP1.66
TPSA184.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.82
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 23644677) is 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1.
What is the InChIKey of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NUZPYXWXEQRGQT-CVWIZFJUSA-N. The full InChI is InChI=1S/C33H42N8O4S/c1-36-25(20-23-12-6-3-7-13-23)32(45)41-19-9-15-27(41)30(44)39-24(14-8-17-38-33(34)35)28(42)31-40-26(21-46-31)29(43)37-18-16-22-10-4-2-5-11-22/h2-7,10-13,21,24-25,27,36H,8-9,14-20H2,1H3,(H,37,43)(H,39,44)(H4,34,35,38)/t24?,25-,27+/m1/s1.
What are the key properties of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 646.82 g/mol, XLogP of 1.66, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23644677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).