(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C32H34N6O3S — CID 11227031

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H34N6O3S/c1-35-25(19-20-8-3-2-4-9-20)32(41)38-17-7-11-26(38)30(40)36-24(18-21-13-15-22(16-14-21)29(33)34)28(39)31-37-23-10-5-6-12-27(23)42-31/h2-6,8-10,12-16,24-26,35H,7,11,17-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25+,26-/m0/s1
InChIKeyZPJOWKKJECJXID-NXCFDTQHSA-N
MW582.73 g/mol
LogP3.31
Rot. Bonds11

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11227031) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11227031
Molecular FormulaC32H34N6O3S
Molecular Weight582.73 g/mol
Exact Mass582.24
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H34N6O3S/c1-35-25(19-20-8-3-2-4-9-20)32(41)38-17-7-11-26(38)30(40)36-24(18-21-13-15-22(16-14-21)29(33)34)28(39)31-37-23-10-5-6-12-27(23)42-31/h2-6,8-10,12-16,24-26,35H,7,11,17-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25+,26-/m0/s1
InChIKeyZPJOWKKJECJXID-NXCFDTQHSA-N
XLogP3.31
TPSA141.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11227031) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPJOWKKJECJXID-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-35-25(19-20-8-3-2-4-9-20)32(41)38-17-7-11-26(38)30(40)36-24(18-21-13-15-22(16-14-21)29(33)34)28(39)31-37-23-10-5-6-12-27(23)42-31/h2-6,8-10,12-16,24-26,35H,7,11,17-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11227031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).