[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate

About [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate

[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate (PubChem CID 44201484) has the molecular formula C34H43FN2O5 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate.

Molecular Properties

Compound Name	[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
PubChem CID	44201484
Molecular Formula	C34H43FN2O5
Molecular Weight	578.70 g/mol
Exact Mass	578.32
IUPAC Name	[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
SMILES	C=CCC[C@@H](CC1=CC=C(C=C1)F)C(=O)OC[C@@H]2CCCN2C(=O)[C@@H](CC=C)CC(=O)N(CCO)CC3=CC=CC=C3
InChI	InChI=1S/C34H43FN2O5/c1-3-5-13-29(22-26-15-17-30(35)18-16-26)34(41)42-25-31-14-9-19-37(31)33(40)28(10-4-2)23-32(39)36(20-21-38)24-27-11-7-6-8-12-27/h3-4,6-8,11-12,15-18,28-29,31,38H,1-2,5,9-10,13-14,19-25H2/t28-,29-,31-/m0/s1
InChIKey	XMADNOJCCWDQTP-QMOZSOIISA-N
XLogP	5.00
TPSA	87.20 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	18
Heavy Atoms	42
Complexity	868

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate?

The IUPAC name of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate (CID 44201484) is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate?

The canonical SMILES for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate is C=CCC[C@@H](CC1=CC=C(C=C1)F)C(=O)OC[C@@H]2CCCN2C(=O)[C@@H](CC=C)CC(=O)N(CCO)CC3=CC=CC=C3.

What is the InChIKey of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate?

The InChIKey is XMADNOJCCWDQTP-QMOZSOIISA-N. The full InChI is InChI=1S/C34H43FN2O5/c1-3-5-13-29(22-26-15-17-30(35)18-16-26)34(41)42-25-31-14-9-19-37(31)33(40)28(10-4-2)23-32(39)36(20-21-38)24-27-11-7-6-8-12-27/h3-4,6-8,11-12,15-18,28-29,31,38H,1-2,5,9-10,13-14,19-25H2/t28-,29-,31-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate?

[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate has a molecular weight of 578.70 g/mol, XLogP of 5.00, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate is sourced from PubChem (CID 44201484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).