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

C41H64N6O7 — CID 118585396

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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 118585396) has the molecular formula C41H64N6O7 and a molecular weight of 753.00 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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 118585396
• Molecular Formula: C41H64N6O7
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.48
• 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-(pyrimidin-2-ylamino)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(C)(C)C)OC)N(C)C(=O)[C@@H](Nc1ncccn1)C(C)C
• InChI: InChI=1S/C41H64N6O7/c1-12-27(4)35(46(9)38(50)34(26(2)3)45-40-42-21-17-22-43-40)32(52-10)25-33(48)47-23-16-20-31(47)36(53-11)28(5)37(49)44-30(39(51)54-41(6,7)8)24-29-18-14-13-15-19-29/h13-15,17-19,21-22,26-28,30-32,34-36H,12,16,20,23-25H2,1-11H3,(H,44,49)(H,42,43,45)/t27-,28+,30-,31-,32+,34-,35-,36+/m0/s1
• InChIKey: QONZNOBNQDXGQH-KCFLOBELSA-N
• XLogP: 4.90
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 118585396) 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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)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(C)(C)C)OC)N(C)C(=O)[C@@H](Nc1ncccn1)C(C)C.

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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is QONZNOBNQDXGQH-KCFLOBELSA-N. The full InChI is InChI=1S/C41H64N6O7/c1-12-27(4)35(46(9)38(50)34(26(2)3)45-40-42-21-17-22-43-40)32(52-10)25-33(48)47-23-16-20-31(47)36(53-11)28(5)37(49)44-30(39(51)54-41(6,7)8)24-29-18-14-13-15-19-29/h13-15,17-19,21-22,26-28,30-32,34-36H,12,16,20,23-25H2,1-11H3,(H,44,49)(H,42,43,45)/t27-,28+,30-,31-,32+,34-,35-,36+/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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 753.00 g/mol, XLogP of 4.90, 19 rotatable bonds, 2 hydrogen bond donors, and 10 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-(pyrimidin-2-ylamino)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118585396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).