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

C21H35N5O2S — CID 52918942

IUPAC(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1CCC[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C21H35N5O2S/c1-14(2)26-10-6-9-18(26)20(28)25-17(11-15-7-4-3-5-8-15)19(27)23-12-16-13-24-21(22)29-16/h13-15,17-18H,3-12H2,1-2H3,(H2,22,24)(H,23,27)(H,25,28)/t17-,18+/m0/s1
InChIKeyGNIPYBDGXYUHCP-ZWKOTPCHSA-N
MW421.61 g/mol
LogP2.67
Rot. Bonds8

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

(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 52918942) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID52918942
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1CCC[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C21H35N5O2S/c1-14(2)26-10-6-9-18(26)20(28)25-17(11-15-7-4-3-5-8-15)19(27)23-12-16-13-24-21(22)29-16/h13-15,17-18H,3-12H2,1-2H3,(H2,22,24)(H,23,27)(H,25,28)/t17-,18+/m0/s1
InChIKeyGNIPYBDGXYUHCP-ZWKOTPCHSA-N
XLogP2.67
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide (CID 52918942) is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide is CC(C)N1CCC[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is GNIPYBDGXYUHCP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-14(2)26-10-6-9-18(26)20(28)25-17(11-15-7-4-3-5-8-15)19(27)23-12-16-13-24-21(22)29-16/h13-15,17-18H,3-12H2,1-2H3,(H2,22,24)(H,23,27)(H,25,28)/t17-,18+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 52918942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).