[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate

About [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate

[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6607179) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

Compound Name	[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate
PubChem CID	6607179
Molecular Formula	C33H44N2O6
Molecular Weight	564.72 g/mol
Exact Mass	564.32
IUPAC Name	[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate
SMILES	C=CCC[C@H](Cc1ccccc1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](C)CO
InChI	InChI=1S/C33H44N2O6/c1-5-7-17-28(20-25-15-10-8-11-16-25)33(39)41-31(26-18-12-9-13-19-26)29(23-40-4)35-32(38)27(14-6-2)21-30(37)34-24(3)22-36/h5-6,8-13,15-16,18-19,24,27-29,31,36H,1-2,7,14,17,20-23H2,3-4H3,(H,34,37)(H,35,38)/t24-,27+,28+,29-,31-/m0/s1
InChIKey	AOQZLBRSILGUTO-ZDIVSMRFSA-N
XLogP	4.31
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	19
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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 [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate (CID 6607179) is [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](C)CO.

What is the InChIKey of [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is AOQZLBRSILGUTO-ZDIVSMRFSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-5-7-17-28(20-25-15-10-8-11-16-25)33(39)41-31(26-18-12-9-13-19-26)29(23-40-4)35-32(38)27(14-6-2)21-30(37)34-24(3)22-36/h5-6,8-13,15-16,18-19,24,27-29,31,36H,1-2,7,14,17,20-23H2,3-4H3,(H,34,37)(H,35,38)/t24-,27+,28+,29-,31-/m0/s1.

What are the key properties of [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate?

[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 564.72 g/mol, XLogP of 4.31, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).