(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide

C29H40N6O — CID 89100786

IUPAC(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide
SMILESC=C(N[C@H](C(=C)N1CCC[C@H]1C(=O)Nc1ccccc1-c1cncnc1)C1CCCCC1)[C@H](C)NC
InChIInChI=1S/C29H40N6O/c1-20(30-4)21(2)33-28(23-11-6-5-7-12-23)22(3)35-16-10-15-27(35)29(36)34-26-14-9-8-13-25(26)24-17-31-19-32-18-24/h8-9,13-14,17-20,23,27-28,30,33H,2-3,5-7,10-12,15-16H2,1,4H3,(H,34,36)/t20-,27-,28+/m0/s1
InChIKeyLVLXHNGCEKBREE-XNZIZSAOSA-N
MW488.68 g/mol
LogP4.72
Rot. Bonds10

About (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 89100786) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID89100786
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide
SMILESC=C(N[C@H](C(=C)N1CCC[C@H]1C(=O)Nc1ccccc1-c1cncnc1)C1CCCCC1)[C@H](C)NC
InChIInChI=1S/C29H40N6O/c1-20(30-4)21(2)33-28(23-11-6-5-7-12-23)22(3)35-16-10-15-27(35)29(36)34-26-14-9-8-13-25(26)24-17-31-19-32-18-24/h8-9,13-14,17-20,23,27-28,30,33H,2-3,5-7,10-12,15-16H2,1,4H3,(H,34,36)/t20-,27-,28+/m0/s1
InChIKeyLVLXHNGCEKBREE-XNZIZSAOSA-N
XLogP4.72
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide (CID 89100786) is (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide is C=C(N[C@H](C(=C)N1CCC[C@H]1C(=O)Nc1ccccc1-c1cncnc1)C1CCCCC1)[C@H](C)NC.
What is the InChIKey of (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is LVLXHNGCEKBREE-XNZIZSAOSA-N. The full InChI is InChI=1S/C29H40N6O/c1-20(30-4)21(2)33-28(23-11-6-5-7-12-23)22(3)35-16-10-15-27(35)29(36)34-26-14-9-8-13-25(26)24-17-31-19-32-18-24/h8-9,13-14,17-20,23,27-28,30,33H,2-3,5-7,10-12,15-16H2,1,4H3,(H,34,36)/t20-,27-,28+/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89100786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).