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

C29H35N7O4S — CID 23646583

IUPAC(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N7O4S/c1-18(37)33-22(17-19-9-3-2-4-10-19)28(40)36-16-8-13-23(36)26(39)34-21(12-7-15-32-29(30)31)25(38)27-35-20-11-5-6-14-24(20)41-27/h2-6,9-11,14,21-23H,7-8,12-13,15-17H2,1H3,(H,33,37)(H,34,39)(H4,30,31,32)/t21?,22-,23+/m1/s1
InChIKeyROBNYGIENQUWRE-NRSZHQCHSA-N
MW577.71 g/mol
LogP1.76
Rot. Bonds12

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

(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23646583) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23646583
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC Name(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N7O4S/c1-18(37)33-22(17-19-9-3-2-4-10-19)28(40)36-16-8-13-23(36)26(39)34-21(12-7-15-32-29(30)31)25(38)27-35-20-11-5-6-14-24(20)41-27/h2-6,9-11,14,21-23H,7-8,12-13,15-17H2,1H3,(H,33,37)(H,34,39)(H4,30,31,32)/t21?,22-,23+/m1/s1
InChIKeyROBNYGIENQUWRE-NRSZHQCHSA-N
XLogP1.76
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 51.76
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-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 23646583) is (2S)-1-[(2R)-2-acetamido-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-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ROBNYGIENQUWRE-NRSZHQCHSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-18(37)33-22(17-19-9-3-2-4-10-19)28(40)36-16-8-13-23(36)26(39)34-21(12-7-15-32-29(30)31)25(38)27-35-20-11-5-6-14-24(20)41-27/h2-6,9-11,14,21-23H,7-8,12-13,15-17H2,1H3,(H,33,37)(H,34,39)(H4,30,31,32)/t21?,22-,23+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 577.71 g/mol, XLogP of 1.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).