methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate

C30H37N7O5S — CID 22861511

IUPACmethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C30H37N7O5S/c1-33-22(16-18-8-4-3-5-9-18)28(40)37-15-7-11-23(37)26(39)35-21(10-6-14-34-30(31)32)25(38)27-36-20-13-12-19(29(41)42-2)17-24(20)43-27/h3-5,8-9,12-13,17,21-23,33H,6-7,10-11,14-16H2,1-2H3,(H,35,39)(H4,31,32,34)/t21?,22-,23+/m1/s1
InChIKeyMFMDLRMWDRKSBV-NRSZHQCHSA-N
MW607.74 g/mol
LogP1.63
Rot. Bonds13

About methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate

methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 22861511) has the molecular formula C30H37N7O5S and a molecular weight of 607.74 g/mol. Its IUPAC name is methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate
PubChem CID22861511
Molecular FormulaC30H37N7O5S
Molecular Weight607.74 g/mol
Exact Mass607.26
IUPAC Namemethyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C30H37N7O5S/c1-33-22(16-18-8-4-3-5-9-18)28(40)37-15-7-11-23(37)26(39)35-21(10-6-14-34-30(31)32)25(38)27-36-20-13-12-19(29(41)42-2)17-24(20)43-27/h3-5,8-9,12-13,17,21-23,33H,6-7,10-11,14-16H2,1-2H3,(H,35,39)(H4,31,32,34)/t21?,22-,23+/m1/s1
InChIKeyMFMDLRMWDRKSBV-NRSZHQCHSA-N
XLogP1.63
TPSA182.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.74
LogP ≤ 51.63
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'}

Analyze methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate (CID 22861511) is methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is MFMDLRMWDRKSBV-NRSZHQCHSA-N. The full InChI is InChI=1S/C30H37N7O5S/c1-33-22(16-18-8-4-3-5-9-18)28(40)37-15-7-11-23(37)26(39)35-21(10-6-14-34-30(31)32)25(38)27-36-20-13-12-19(29(41)42-2)17-24(20)43-27/h3-5,8-9,12-13,17,21-23,33H,6-7,10-11,14-16H2,1-2H3,(H,35,39)(H4,31,32,34)/t21?,22-,23+/m1/s1.
What are the key properties of methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 22861511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).