tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

C44H73N5O8 — CID 135172970

About tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 135172970) has the molecular formula C44H73N5O8 and a molecular weight of 800.10 g/mol. Its IUPAC name is tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 135172970
• Molecular Formula: C44H73N5O8
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.55
• IUPAC Name: tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C=C1C[C@@H]([C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)C1
• InChI: InChI=1S/C44H73N5O8/c1-16-29(7)38(48(13)42(53)37(27(4)5)47-41(52)36(45-12)26(2)3)34(55-14)24-35(50)49-25-28(6)22-33(49)39(56-15)30(8)40(51)46-32(43(54)57-44(9,10)11)23-31-20-18-17-19-21-31/h17-21,26-27,29-30,32-34,36-39,45H,6,16,22-25H2,1-5,7-15H3,(H,46,51)(H,47,52)/t29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
• InChIKey: PRXZBMCTPRMYIY-LMPBRMKVSA-N
• XLogP: 4.53
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.10
LogP ≤ 5	4.53
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 tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 135172970) is tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is C=C1C[C@@H]([C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)C1.

What is the InChIKey of tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is PRXZBMCTPRMYIY-LMPBRMKVSA-N. The full InChI is InChI=1S/C44H73N5O8/c1-16-29(7)38(48(13)42(53)37(27(4)5)47-41(52)36(45-12)26(2)3)34(55-14)24-35(50)49-25-28(6)22-33(49)39(56-15)30(8)40(51)46-32(43(54)57-44(9,10)11)23-31-20-18-17-19-21-31/h17-21,26-27,29-30,32-34,36-39,45H,6,16,22-25H2,1-5,7-15H3,(H,46,51)(H,47,52)/t29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1.

What are the key properties of tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 800.10 g/mol, XLogP of 4.53, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4-methylidenepyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135172970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).