(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide

C39H62N6O7 — CID 134549106

About (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide

(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide (PubChem CID 134549106) has the molecular formula C39H62N6O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide
• PubChem CID: 134549106
• Molecular Formula: C39H62N6O7
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.47
• IUPAC Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide
• SMILES: C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)NC
• InChI: InChI=1S/C39H62N6O7/c1-12-21-41-36(48)29(23-28-18-15-14-16-19-28)43-35(47)26(4)34(52-11)30-20-17-22-45(30)32(46)24-31(51-10)33(25(3)13-2)44(9)37(49)27(5)42-38(50)39(6,7)40-8/h1,14-16,18-19,25-27,29-31,33-34,40H,13,17,20-24H2,2-11H3,(H,41,48)(H,42,50)(H,43,47)/t25-,26+,27-,29-,30-,31+,33-,34+/m0/s1
• InChIKey: JPIGNBLEERQNGU-DSBFQTKTSA-N
• XLogP: 1.89
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide?

The IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide (CID 134549106) is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide.

What is the SMILES notation for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide?

The canonical SMILES for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide is C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)NC.

What is the InChIKey of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide?

The InChIKey is JPIGNBLEERQNGU-DSBFQTKTSA-N. The full InChI is InChI=1S/C39H62N6O7/c1-12-21-41-36(48)29(23-28-18-15-14-16-19-28)43-35(47)26(4)34(52-11)30-20-17-22-45(30)32(46)24-31(51-10)33(25(3)13-2)44(9)37(49)27(5)42-38(50)39(6,7)40-8/h1,14-16,18-19,25-27,29-31,33-34,40H,13,17,20-24H2,2-11H3,(H,41,48)(H,42,50)(H,43,47)/t25-,26+,27-,29-,30-,31+,33-,34+/m0/s1.

What are the key properties of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide?

(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide has a molecular weight of 726.96 g/mol, XLogP of 1.89, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]propanamide is sourced from PubChem (CID 134549106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).