(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C18H29N5O2S — CID 52918828

IUPAC(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNc1ncc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2)s1
InChIInChI=1S/C18H29N5O2S/c19-18-22-11-13(26-18)10-21-16(24)15(9-12-5-2-1-3-6-12)23-17(25)14-7-4-8-20-14/h11-12,14-15,20H,1-10H2,(H2,19,22)(H,21,24)(H,23,25)/t14-,15+/m0/s1
InChIKeySPSSPZWREYWMGT-LSDHHAIUSA-N
MW379.53 g/mol
LogP1.55
Rot. Bonds7

About (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 52918828) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID52918828
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNc1ncc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2)s1
InChIInChI=1S/C18H29N5O2S/c19-18-22-11-13(26-18)10-21-16(24)15(9-12-5-2-1-3-6-12)23-17(25)14-7-4-8-20-14/h11-12,14-15,20H,1-10H2,(H2,19,22)(H,21,24)(H,23,25)/t14-,15+/m0/s1
InChIKeySPSSPZWREYWMGT-LSDHHAIUSA-N
XLogP1.55
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 52918828) is (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Nc1ncc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2)s1.
What is the InChIKey of (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SPSSPZWREYWMGT-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H29N5O2S/c19-18-22-11-13(26-18)10-21-16(24)15(9-12-5-2-1-3-6-12)23-17(25)14-7-4-8-20-14/h11-12,14-15,20H,1-10H2,(H2,19,22)(H,21,24)(H,23,25)/t14-,15+/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52918828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).