(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

C34H36Cl3N5O5 — CID 57394568

IUPAC(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cc(CC(=O)NC4CC4)ccc3Cl)C3CC3)cn2)c(Cl)c1
InChIInChI=1S/C34H36Cl3N5O5/c1-20-12-27(36)33(28(37)13-20)47-11-10-46-31-9-7-25(16-39-31)42-29(17-38-18-32(42)44)34(45)41(24-5-6-24)19-22-14-21(2-8-26(22)35)15-30(43)40-23-3-4-23/h2,7-9,12-14,16,23-24,29,38H,3-6,10-11,15,17-19H2,1H3,(H,40,43)/t29-/m1/s1
InChIKeyMTIKELIEGFXEJL-GDLZYMKVSA-N
MW701.05 g/mol
LogP5.13
Rot. Bonds13

About (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57394568) has the molecular formula C34H36Cl3N5O5 and a molecular weight of 701.05 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
PubChem CID57394568
Molecular FormulaC34H36Cl3N5O5
Molecular Weight701.05 g/mol
Exact Mass699.18
IUPAC Name(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cc(CC(=O)NC4CC4)ccc3Cl)C3CC3)cn2)c(Cl)c1
InChIInChI=1S/C34H36Cl3N5O5/c1-20-12-27(36)33(28(37)13-20)47-11-10-46-31-9-7-25(16-39-31)42-29(17-38-18-32(42)44)34(45)41(24-5-6-24)19-22-14-21(2-8-26(22)35)15-30(43)40-23-3-4-23/h2,7-9,12-14,16,23-24,29,38H,3-6,10-11,15,17-19H2,1H3,(H,40,43)/t29-/m1/s1
InChIKeyMTIKELIEGFXEJL-GDLZYMKVSA-N
XLogP5.13
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (CID 57394568) is (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cc(CC(=O)NC4CC4)ccc3Cl)C3CC3)cn2)c(Cl)c1.
What is the InChIKey of (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is MTIKELIEGFXEJL-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H36Cl3N5O5/c1-20-12-27(36)33(28(37)13-20)47-11-10-46-31-9-7-25(16-39-31)42-29(17-38-18-32(42)44)34(45)41(24-5-6-24)19-22-14-21(2-8-26(22)35)15-30(43)40-23-3-4-23/h2,7-9,12-14,16,23-24,29,38H,3-6,10-11,15,17-19H2,1H3,(H,40,43)/t29-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 701.05 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57394568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).