(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C29H37N5O3S — CID 11261159

IUPAC(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N5O3S/c1-30-17-9-8-14-22(26(35)28-33-21-13-6-7-16-25(21)38-28)32-27(36)24-15-10-18-34(24)29(37)23(31-2)19-20-11-4-3-5-12-20/h3-7,11-13,16,22-24,30-31H,8-10,14-15,17-19H2,1-2H3,(H,32,36)/t22-,23-,24+/m1/s1
InChIKeyBBMSXOFCPWEDJA-SMIHKQSGSA-N
MW535.71 g/mol
LogP3.18
Rot. Bonds13

About (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11261159) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11261159
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N5O3S/c1-30-17-9-8-14-22(26(35)28-33-21-13-6-7-16-25(21)38-28)32-27(36)24-15-10-18-34(24)29(37)23(31-2)19-20-11-4-3-5-12-20/h3-7,11-13,16,22-24,30-31H,8-10,14-15,17-19H2,1-2H3,(H,32,36)/t22-,23-,24+/m1/s1
InChIKeyBBMSXOFCPWEDJA-SMIHKQSGSA-N
XLogP3.18
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11261159) is (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BBMSXOFCPWEDJA-SMIHKQSGSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-30-17-9-8-14-22(26(35)28-33-21-13-6-7-16-25(21)38-28)32-27(36)24-15-10-18-34(24)29(37)23(31-2)19-20-11-4-3-5-12-20/h3-7,11-13,16,22-24,30-31H,8-10,14-15,17-19H2,1-2H3,(H,32,36)/t22-,23-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-6-(methylamino)-1-oxohexan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11261159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).