(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H38Cl2N10O2 — CID 139430017

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H38Cl2N10O2/c1-37-33-27(15-39-13-19-9-11-29(47)43-19)41-17-25(45-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-42-28(34(38-2)46-26)16-40-14-20-10-12-30(48)44-20/h3-8,17-20,39-40H,9-16H2,1-2H3,(H,37,45)(H,38,46)(H,43,47)(H,44,48)/t19-,20-/m0/s1
InChIKeyHRXBDWREJIQQLJ-PMACEKPBSA-N
MW689.65 g/mol
LogP4.39
Rot. Bonds13

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430017) has the molecular formula C34H38Cl2N10O2 and a molecular weight of 689.65 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430017
Molecular FormulaC34H38Cl2N10O2
Molecular Weight689.65 g/mol
Exact Mass688.26
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H38Cl2N10O2/c1-37-33-27(15-39-13-19-9-11-29(47)43-19)41-17-25(45-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-42-28(34(38-2)46-26)16-40-14-20-10-12-30(48)44-20/h3-8,17-20,39-40H,9-16H2,1-2H3,(H,37,45)(H,38,46)(H,43,47)(H,44,48)/t19-,20-/m0/s1
InChIKeyHRXBDWREJIQQLJ-PMACEKPBSA-N
XLogP4.39
TPSA157.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430017) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is CNc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(NC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is HRXBDWREJIQQLJ-PMACEKPBSA-N. The full InChI is InChI=1S/C34H38Cl2N10O2/c1-37-33-27(15-39-13-19-9-11-29(47)43-19)41-17-25(45-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-42-28(34(38-2)46-26)16-40-14-20-10-12-30(48)44-20/h3-8,17-20,39-40H,9-16H2,1-2H3,(H,37,45)(H,38,46)(H,43,47)(H,44,48)/t19-,20-/m0/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 689.65 g/mol, XLogP of 4.39, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).