cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate

C30H33Cl2N5O3 — CID 149477650

IUPACcyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate
SMILESNc1ncc(-c2cccc(C(=O)NC3CCN[C@@H](C(=O)OC4CCCC4)C3)c2)nc1CCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N5O3/c31-23-9-4-10-24(32)22(23)11-12-25-28(33)35-17-27(37-25)18-5-3-6-19(15-18)29(38)36-20-13-14-34-26(16-20)30(39)40-21-7-1-2-8-21/h3-6,9-10,15,17,20-21,26,34H,1-2,7-8,11-14,16H2,(H2,33,35)(H,36,38)/t20?,26-/m1/s1
InChIKeyZCPQVOJKGACASH-NBXNUCLWSA-N
MW582.53 g/mol
LogP5.15
Rot. Bonds8

About cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate

cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate (PubChem CID 149477650) has the molecular formula C30H33Cl2N5O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate
PubChem CID149477650
Molecular FormulaC30H33Cl2N5O3
Molecular Weight582.53 g/mol
Exact Mass581.20
IUPAC Namecyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate
SMILESNc1ncc(-c2cccc(C(=O)NC3CCN[C@@H](C(=O)OC4CCCC4)C3)c2)nc1CCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N5O3/c31-23-9-4-10-24(32)22(23)11-12-25-28(33)35-17-27(37-25)18-5-3-6-19(15-18)29(38)36-20-13-14-34-26(16-20)30(39)40-21-7-1-2-8-21/h3-6,9-10,15,17,20-21,26,34H,1-2,7-8,11-14,16H2,(H2,33,35)(H,36,38)/t20?,26-/m1/s1
InChIKeyZCPQVOJKGACASH-NBXNUCLWSA-N
XLogP5.15
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate?
The IUPAC name of cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate (CID 149477650) is cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate.
What is the SMILES notation for cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate?
The canonical SMILES for cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate is Nc1ncc(-c2cccc(C(=O)NC3CCN[C@@H](C(=O)OC4CCCC4)C3)c2)nc1CCc1c(Cl)cccc1Cl.
What is the InChIKey of cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate?
The InChIKey is ZCPQVOJKGACASH-NBXNUCLWSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3/c31-23-9-4-10-24(32)22(23)11-12-25-28(33)35-17-27(37-25)18-5-3-6-19(15-18)29(38)36-20-13-14-34-26(16-20)30(39)40-21-7-1-2-8-21/h3-6,9-10,15,17,20-21,26,34H,1-2,7-8,11-14,16H2,(H2,33,35)(H,36,38)/t20?,26-/m1/s1.
What are the key properties of cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate?
cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate has a molecular weight of 582.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-4-[[3-[5-amino-6-[2-(2,6-dichlorophenyl)ethyl]pyrazin-2-yl]benzoyl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 149477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).