[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate

C36H47ClN2O9 — CID 162912762

About [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate

[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate (PubChem CID 162912762) has the molecular formula C36H47ClN2O9 and a molecular weight of 687.23 g/mol. Its IUPAC name is [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
• PubChem CID: 162912762
• Molecular Formula: C36H47ClN2O9
• Molecular Weight: 687.23 g/mol
• Exact Mass: 686.30
• IUPAC Name: [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
• SMILES: COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@H](OC(=O)[C@@H](O)CC(C)C)[C@H](C)[C@H]1O[C@@H]1c1ccccc1
• InChI: InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/t22-,23+,27+,28+,29+,32-,33-/m1/s1
• InChIKey: XGAUXAIUGBBANH-MJPZLFEUSA-N
• XLogP: 4.34
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.23
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate?

The IUPAC name of [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate (CID 162912762) is [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate.

What is the SMILES notation for [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate?

The canonical SMILES for [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate is COC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccc(OC)c(Cl)c1)NC(=O)C=CC[C@H](OC(=O)[C@@H](O)CC(C)C)[C@H](C)[C@H]1O[C@@H]1c1ccccc1.

What is the InChIKey of [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate?

The InChIKey is XGAUXAIUGBBANH-MJPZLFEUSA-N. The full InChI is InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/t22-,23+,27+,28+,29+,32-,33-/m1/s1.

What are the key properties of [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate?

[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate has a molecular weight of 687.23 g/mol, XLogP of 4.34, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 162912762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).