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

C38H58N6O7 — CID 118577609

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

methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 118577609) has the molecular formula C38H58N6O7 and a molecular weight of 710.92 g/mol. Its IUPAC name is methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 118577609
• Molecular Formula: C38H58N6O7
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.44
• IUPAC Name: methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(Nc1cnccn1)C(C)C
• InChI: InChI=1S/C38H58N6O7/c1-10-25(4)34(43(6)37(47)33(24(2)3)42-31-23-39-18-19-40-31)30(49-7)22-32(45)44-20-14-17-29(44)35(50-8)26(5)36(46)41-28(38(48)51-9)21-27-15-12-11-13-16-27/h11-13,15-16,18-19,23-26,28-30,33-35H,10,14,17,20-22H2,1-9H3,(H,40,42)(H,41,46)/t25-,26+,28?,29?,30+,33?,34-,35+/m0/s1
• InChIKey: NHZXAVLFMCZPTM-OGPHPFRISA-N
• XLogP: 3.73
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 118577609) is methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(Nc1cnccn1)C(C)C.

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

The InChIKey is NHZXAVLFMCZPTM-OGPHPFRISA-N. The full InChI is InChI=1S/C38H58N6O7/c1-10-25(4)34(43(6)37(47)33(24(2)3)42-31-23-39-18-19-40-31)30(49-7)22-32(45)44-20-14-17-29(44)35(50-8)26(5)36(46)41-28(38(48)51-9)21-27-15-12-11-13-16-27/h11-13,15-16,18-19,23-26,28-30,33-35H,10,14,17,20-22H2,1-9H3,(H,40,42)(H,41,46)/t25-,26+,28?,29?,30+,33?,34-,35+/m0/s1.

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

methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 710.92 g/mol, XLogP of 3.73, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(pyrazin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118577609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).