(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

C20H23N7O3S — CID 71042432

IUPAC(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H](N)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)s1
InChIInChI=1S/C20H23N7O3S/c1-11-7-23-17(31-11)8-24-18(28)16-6-12(21)9-27(16)20(30)25-14-10-26(19(22)29)15-5-3-2-4-13(14)15/h2-5,7,10,12,16H,6,8-9,21H2,1H3,(H2,22,29)(H,24,28)(H,25,30)/t12-,16-/m0/s1
InChIKeyANECHIRELVVHDW-LRDDRELGSA-N
MW441.52 g/mol
LogP1.58
Rot. Bonds4

About (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 71042432) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID71042432
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H](N)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)s1
InChIInChI=1S/C20H23N7O3S/c1-11-7-23-17(31-11)8-24-18(28)16-6-12(21)9-27(16)20(30)25-14-10-26(19(22)29)15-5-3-2-4-13(14)15/h2-5,7,10,12,16H,6,8-9,21H2,1H3,(H2,22,29)(H,24,28)(H,25,30)/t12-,16-/m0/s1
InChIKeyANECHIRELVVHDW-LRDDRELGSA-N
XLogP1.58
TPSA148.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide (CID 71042432) is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide is Cc1cnc(CNC(=O)[C@@H]2C[C@H](N)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)s1.
What is the InChIKey of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is ANECHIRELVVHDW-LRDDRELGSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-11-7-23-17(31-11)8-24-18(28)16-6-12(21)9-27(16)20(30)25-14-10-26(19(22)29)15-5-3-2-4-13(14)15/h2-5,7,10,12,16H,6,8-9,21H2,1H3,(H2,22,29)(H,24,28)(H,25,30)/t12-,16-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 441.52 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).