(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C28H35N7O3S — CID 23646585

IUPAC(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28?/m0/s1
InChIKeyPSMQXPWUXHJZAF-GTXVHKGBSA-N
MW549.70 g/mol
LogP1.97
Rot. Bonds11

About (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23646585) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23646585
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28?/m0/s1
InChIKeyPSMQXPWUXHJZAF-GTXVHKGBSA-N
XLogP1.97
TPSA169.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 51.97
H-Bond Donors ≤ 54
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 (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 23646585) is (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is PSMQXPWUXHJZAF-GTXVHKGBSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-28(31,17-18-9-3-2-4-10-18)26(38)35-16-8-13-21(35)24(37)33-20(12-7-15-32-27(29)30)23(36)25-34-19-11-5-6-14-22(19)39-25/h2-6,9-11,14,20-21H,7-8,12-13,15-17,31H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,28?/m0/s1.
What are the key properties of (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-2-methyl-3-phenylpropanoyl)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).