methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C45H78N6O8 — CID 126596130

About methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 126596130) has the molecular formula C45H78N6O8 and a molecular weight of 831.15 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 126596130
• Molecular Formula: C45H78N6O8
• Molecular Weight: 831.15 g/mol
• Exact Mass: 830.59
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[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(C(C)C)N(C)CCCCNC)C(C)C
• InChI: InChI=1S/C45H78N6O8/c1-14-31(6)40(50(10)44(55)38(29(2)3)48-43(54)39(30(4)5)49(9)25-19-18-24-46-8)36(57-11)28-37(52)51-26-20-23-35(51)41(58-12)32(7)42(53)47-34(45(56)59-13)27-33-21-16-15-17-22-33/h15-17,21-22,29-32,34-36,38-41,46H,14,18-20,23-28H2,1-13H3,(H,47,53)(H,48,54)/t31-,32+,34-,35-,36+,38-,39?,40?,41+/m0/s1
• InChIKey: LOFQOBWUOBUDNP-KPBXJQTESA-N
• XLogP: 3.90
• TPSA: 158.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 126596130) is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)C([C@@H](CC(=O)N1CCC[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(C(C)C)N(C)CCCCNC)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LOFQOBWUOBUDNP-KPBXJQTESA-N. The full InChI is InChI=1S/C45H78N6O8/c1-14-31(6)40(50(10)44(55)38(29(2)3)48-43(54)39(30(4)5)49(9)25-19-18-24-46-8)36(57-11)28-37(52)51-26-20-23-35(51)41(58-12)32(7)42(53)47-34(45(56)59-13)27-33-21-16-15-17-22-33/h15-17,21-22,29-32,34-36,38-41,46H,14,18-20,23-28H2,1-13H3,(H,47,53)(H,48,54)/t31-,32+,34-,35-,36+,38-,39?,40?,41+/m0/s1.

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

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 831.15 g/mol, XLogP of 3.90, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 126596130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).