(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C23H31N5O3S — CID 10874168

IUPAC(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
InChIKeyFMWCHLNJNPJODN-QYZOEREBSA-N
MW457.60 g/mol
LogP1.50
Rot. Bonds11

About (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10874168) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10874168
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
InChIKeyFMWCHLNJNPJODN-QYZOEREBSA-N
XLogP1.50
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 10874168) is (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FMWCHLNJNPJODN-QYZOEREBSA-N. The full InChI is InChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10874168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).