methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C39H63N5O8 — CID 167188889

About methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 167188889) has the molecular formula C39H63N5O8 and a molecular weight of 729.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 167188889
• Molecular Formula: C39H63N5O8
• Molecular Weight: 729.96 g/mol
• Exact Mass: 729.47
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C/C=C(/C)[C@@H]([C@@H](CC(=O)N1CC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H63N5O8/c1-13-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(50-10)22-31(45)44-20-19-29(44)35(51-11)26(7)36(46)41-28(39(49)52-12)21-27-17-15-14-16-18-27/h13-18,23-24,26,28-30,32-35,40H,19-22H2,1-12H3,(H,41,46)(H,42,47)/b25-13-/t26-,28+,29+,30-,32+,33+,34+,35-/m1/s1
• InChIKey: ULOVCIZUAGJWRH-VYDDIAAJSA-N
• XLogP: 2.72
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.96
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 167188889) is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is C/C=C(/C)[C@@H]([C@@H](CC(=O)N1CC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is ULOVCIZUAGJWRH-VYDDIAAJSA-N. The full InChI is InChI=1S/C39H63N5O8/c1-13-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(50-10)22-31(45)44-20-19-29(44)35(51-11)26(7)36(46)41-28(39(49)52-12)21-27-17-15-14-16-18-27/h13-18,23-24,26,28-30,32-35,40H,19-22H2,1-12H3,(H,41,46)(H,42,47)/b25-13-/t26-,28+,29+,30-,32+,33+,34+,35-/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 729.96 g/mol, XLogP of 2.72, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(Z,3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hept-5-enoyl]azetidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 167188889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).