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

C23H37N5O3S — CID 10863550

IUPAC(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
InChIInChI=1S/C23H37N5O3S/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/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
InChIKeyXFFGOZQFPJOFKN-QYZOEREBSA-N
MW463.65 g/mol
LogP2.23
Rot. Bonds11

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

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10863550) has the molecular formula C23H37N5O3S and a molecular weight of 463.65 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10863550
Molecular FormulaC23H37N5O3S
Molecular Weight463.65 g/mol
Exact Mass463.26
IUPAC Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
InChIInChI=1S/C23H37N5O3S/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/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
InChIKeyXFFGOZQFPJOFKN-QYZOEREBSA-N
XLogP2.23
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 52.23
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)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide (CID 10863550) is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]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)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XFFGOZQFPJOFKN-QYZOEREBSA-N. The full InChI is InChI=1S/C23H37N5O3S/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/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10863550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).