[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate

About [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate

[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate (PubChem CID 135739203) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate.

Molecular Properties

Compound Name	[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
PubChem CID	135739203
Molecular Formula	C27H38N2O5
Molecular Weight	470.61 g/mol
Exact Mass	470.28
IUPAC Name	[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
SMILES	C=CC[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO
InChI	InChI=1S/C27H38N2O5/c1-4-10-22(17-25(31)28-20(3)18-30)26(32)29-15-9-14-24(29)19-34-27(33)23(11-5-2)16-21-12-7-6-8-13-21/h4-8,12-13,20,22-24,30H,1-2,9-11,14-19H2,3H3,(H,28,31)/t20-,22-,23-,24-/m0/s1
InChIKey	FZMQHTCXBYWRQL-BIHRQFPBSA-N
XLogP	3.04
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate (CID 135739203) is [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate is C=CC[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](C)CO.

What is the InChIKey of [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate?

The InChIKey is FZMQHTCXBYWRQL-BIHRQFPBSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-4-10-22(17-25(31)28-20(3)18-30)26(32)29-15-9-14-24(29)19-34-27(33)23(11-5-2)16-21-12-7-6-8-13-21/h4-8,12-13,20,22-24,30H,1-2,9-11,14-19H2,3H3,(H,28,31)/t20-,22-,23-,24-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate?

[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate has a molecular weight of 470.61 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).