(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C23H41N7O2 — CID 59788008

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C23H41N7O2/c1-4-28(13-14-29-16-25-26-17-29)15-20-11-8-12-30(20)23(32)21(19-9-6-5-7-10-19)27-22(31)18(2)24-3/h16-21,24H,4-15H2,1-3H3,(H,27,31)/t18-,20-,21-/m0/s1
InChIKeyQUQBIGGXCKHPJH-JBACZVJFSA-N
MW447.63 g/mol
LogP1.26
Rot. Bonds11

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 59788008) has the molecular formula C23H41N7O2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID59788008
Molecular FormulaC23H41N7O2
Molecular Weight447.63 g/mol
Exact Mass447.33
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
InChIInChI=1S/C23H41N7O2/c1-4-28(13-14-29-16-25-26-17-29)15-20-11-8-12-30(20)23(32)21(19-9-6-5-7-10-19)27-22(31)18(2)24-3/h16-21,24H,4-15H2,1-3H3,(H,27,31)/t18-,20-,21-/m0/s1
InChIKeyQUQBIGGXCKHPJH-JBACZVJFSA-N
XLogP1.26
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 59788008) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CCN(CCn1cnnc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is QUQBIGGXCKHPJH-JBACZVJFSA-N. The full InChI is InChI=1S/C23H41N7O2/c1-4-28(13-14-29-16-25-26-17-29)15-20-11-8-12-30(20)23(32)21(19-9-6-5-7-10-19)27-22(31)18(2)24-3/h16-21,24H,4-15H2,1-3H3,(H,27,31)/t18-,20-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 447.63 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[ethyl-[2-(1,2,4-triazol-4-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59788008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).