(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

C17H24N6O4S — CID 6917793

IUPAC(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide
SMILESC[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
InChIInChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1
InChIKeyRSHMQGIMHQPMEB-IXOXFDKPSA-N
MW408.48 g/mol
LogP-1.47
Rot. Bonds6

About (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 6917793) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide
PubChem CID6917793
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide
SMILESC[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O
InChIInChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1
InChIKeyRSHMQGIMHQPMEB-IXOXFDKPSA-N
XLogP-1.47
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide (CID 6917793) is (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide is C[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O.
What is the InChIKey of (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is RSHMQGIMHQPMEB-IXOXFDKPSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1.
What are the key properties of (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of -1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 6917793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).