(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid

C30H32N8O3 — CID 68650507

IUPAC(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid
SMILESCCn1nc(-c2nc(-c3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)cnc2N)nc1[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C30H32N8O3/c1-2-38-28(21-10-6-14-37(17-21)30(40)41)35-27(36-38)25-26(31)32-16-24(33-25)19-8-5-9-20(15-19)29(39)34-23-13-12-18-7-3-4-11-22(18)23/h3-5,7-9,11,15-16,21,23H,2,6,10,12-14,17H2,1H3,(H2,31,32)(H,34,39)(H,40,41)/t21-,23+/m1/s1
InChIKeyOVFKJGXIHZIFKI-GGAORHGYSA-N
MW552.64 g/mol
LogP4.28
Rot. Bonds6

About (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid

(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 68650507) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid
PubChem CID68650507
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid
SMILESCCn1nc(-c2nc(-c3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)cnc2N)nc1[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C30H32N8O3/c1-2-38-28(21-10-6-14-37(17-21)30(40)41)35-27(36-38)25-26(31)32-16-24(33-25)19-8-5-9-20(15-19)29(39)34-23-13-12-18-7-3-4-11-22(18)23/h3-5,7-9,11,15-16,21,23H,2,6,10,12-14,17H2,1H3,(H2,31,32)(H,34,39)(H,40,41)/t21-,23+/m1/s1
InChIKeyOVFKJGXIHZIFKI-GGAORHGYSA-N
XLogP4.28
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid (CID 68650507) is (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid is CCn1nc(-c2nc(-c3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)cnc2N)nc1[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid?
The InChIKey is OVFKJGXIHZIFKI-GGAORHGYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-2-38-28(21-10-6-14-37(17-21)30(40)41)35-27(36-38)25-26(31)32-16-24(33-25)19-8-5-9-20(15-19)29(39)34-23-13-12-18-7-3-4-11-22(18)23/h3-5,7-9,11,15-16,21,23H,2,6,10,12-14,17H2,1H3,(H2,31,32)(H,34,39)(H,40,41)/t21-,23+/m1/s1.
What are the key properties of (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid?
(3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazin-2-yl]-2-ethyl-1,2,4-triazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68650507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).