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

C44H75N5O8 — CID 59818973

About methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 59818973) has the molecular formula C44H75N5O8 and a molecular weight of 802.11 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 59818973
• Molecular Formula: C44H75N5O8
• Molecular Weight: 802.11 g/mol
• Exact Mass: 801.56
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([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](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(C)C
• InChI: InChI=1S/C44H75N5O8/c1-16-30(8)39(48(12)43(53)38(28(4)5)47(11)42(52)37(27(2)3)46(10)29(6)7)35(55-13)26-36(50)49-24-20-23-34(49)40(56-14)31(9)41(51)45-33(44(54)57-15)25-32-21-18-17-19-22-32/h17-19,21-22,27-31,33-35,37-40H,16,20,23-26H2,1-15H3,(H,45,51)/t30-,31+,33-,34-,35+,37-,38-,39-,40+/m0/s1
• InChIKey: HQAQRKOSMHWXEJ-SWYVYCBQSA-N
• XLogP: 4.66
• TPSA: 138.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 59818973) is methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([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](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(C)C.

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

The InChIKey is HQAQRKOSMHWXEJ-SWYVYCBQSA-N. The full InChI is InChI=1S/C44H75N5O8/c1-16-30(8)39(48(12)43(53)38(28(4)5)47(11)42(52)37(27(2)3)46(10)29(6)7)35(55-13)26-36(50)49-24-20-23-34(49)40(56-14)31(9)41(51)45-33(44(54)57-15)25-32-21-18-17-19-22-32/h17-19,21-22,27-31,33-35,37-40H,16,20,23-26H2,1-15H3,(H,45,51)/t30-,31+,33-,34-,35+,37-,38-,39-,40+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)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,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 802.11 g/mol, XLogP of 4.66, 22 rotatable bonds, 1 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-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).