(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C24H39N5O2S — CID 10671702

IUPAC(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESNc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1
InChIInChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
InChIKeyISYOJGORNOWSJJ-PZJWPPBQSA-N
MW461.68 g/mol
LogP3.44
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10671702) has the molecular formula C24H39N5O2S and a molecular weight of 461.68 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID10671702
Molecular FormulaC24H39N5O2S
Molecular Weight461.68 g/mol
Exact Mass461.28
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESNc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1
InChIInChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
InChIKeyISYOJGORNOWSJJ-PZJWPPBQSA-N
XLogP3.44
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 10671702) is (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ISYOJGORNOWSJJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 461.68 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10671702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).