(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

C24H42N6O2 — CID 58515505

IUPAC(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C24H42N6O2/c1-4-28(13-14-29-17-26-27-18-29)16-21-11-8-12-30(21)24(32)22(15-23(31)19(2)25-3)20-9-6-5-7-10-20/h17-22,25H,4-16H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeySQTXDXDUSNZLJB-BVSLBCMMSA-N
MW446.64 g/mol
LogP2.35
Rot. Bonds12

About (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 58515505) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
PubChem CID58515505
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C24H42N6O2/c1-4-28(13-14-29-17-26-27-18-29)16-21-11-8-12-30(21)24(32)22(15-23(31)19(2)25-3)20-9-6-5-7-10-20/h17-22,25H,4-16H2,1-3H3/t19-,21-,22-/m0/s1
InChIKeySQTXDXDUSNZLJB-BVSLBCMMSA-N
XLogP2.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 58515505) is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1.
What is the InChIKey of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The InChIKey is SQTXDXDUSNZLJB-BVSLBCMMSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-4-28(13-14-29-17-26-27-18-29)16-21-11-8-12-30(21)24(32)22(15-23(31)19(2)25-3)20-9-6-5-7-10-20/h17-22,25H,4-16H2,1-3H3/t19-,21-,22-/m0/s1.
What are the key properties of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 446.64 g/mol, XLogP of 2.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 58515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).