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

C19H31N5O2S — CID 87310096

IUPACN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C19H31N5O2S/c1-24-9-5-8-16(24)18(26)23-15(10-13-6-3-2-4-7-13)17(25)21-11-14-12-22-19(20)27-14/h12-13,15-16H,2-11H2,1H3,(H2,20,22)(H,21,25)(H,23,26)/t15-,16?/m0/s1
InChIKeyFMUUXUOVFGHEMS-VYRBHSGPSA-N
MW393.56 g/mol
LogP1.89
Rot. Bonds7

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

N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 87310096) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID87310096
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC NameN-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C19H31N5O2S/c1-24-9-5-8-16(24)18(26)23-15(10-13-6-3-2-4-7-13)17(25)21-11-14-12-22-19(20)27-14/h12-13,15-16H,2-11H2,1H3,(H2,20,22)(H,21,25)(H,23,26)/t15-,16?/m0/s1
InChIKeyFMUUXUOVFGHEMS-VYRBHSGPSA-N
XLogP1.89
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 87310096) is N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCCC1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is FMUUXUOVFGHEMS-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-24-9-5-8-16(24)18(26)23-15(10-13-6-3-2-4-7-13)17(25)21-11-14-12-22-19(20)27-14/h12-13,15-16H,2-11H2,1H3,(H2,20,22)(H,21,25)(H,23,26)/t15-,16?/m0/s1.
What are the key properties of N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87310096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).