(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C45H74N6O10 — CID 163928218

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163928218) has the molecular formula C45H74N6O10 and a molecular weight of 859.12 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163928218
• Molecular Formula: C45H74N6O10
• Molecular Weight: 859.12 g/mol
• Exact Mass: 858.55
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=NCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C45H74N6O10/c1-13-30(6)40(50(10)44(56)38(28(2)3)48-43(55)39(29(4)5)49(9)36(52)21-24-61-25-22-46-8)35(59-11)27-37(53)51-23-17-20-34(51)41(60-12)31(7)42(54)47-33(45(57)58)26-32-18-15-14-16-19-32/h14-16,18-19,28-31,33-35,38-41H,8,13,17,20-27H2,1-7,9-12H3,(H,47,54)(H,48,55)(H,57,58)/t30-,31+,33-,34-,35+,38-,39-,40-,41+/m0/s1
• InChIKey: RGIYSEMHMXWULD-MNWPSOIOSA-N
• XLogP: 3.45
• TPSA: 196.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	859.12
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 163928218) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is C=NCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RGIYSEMHMXWULD-MNWPSOIOSA-N. The full InChI is InChI=1S/C45H74N6O10/c1-13-30(6)40(50(10)44(56)38(28(2)3)48-43(55)39(29(4)5)49(9)36(52)21-24-61-25-22-46-8)35(59-11)27-37(53)51-23-17-20-34(51)41(60-12)31(7)42(54)47-33(45(57)58)26-32-18-15-14-16-19-32/h14-16,18-19,28-31,33-35,38-41H,8,13,17,20-27H2,1-7,9-12H3,(H,47,54)(H,48,55)(H,57,58)/t30-,31+,33-,34-,35+,38-,39-,40-,41+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 859.12 g/mol, XLogP of 3.45, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[2-(methylideneamino)ethoxy]propanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163928218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).