(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid

C39H65N5O7 — CID 148979349

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 148979349) has the molecular formula C39H65N5O7 and a molecular weight of 715.98 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 148979349
• Molecular Formula: C39H65N5O7
• Molecular Weight: 715.98 g/mol
• Exact Mass: 715.49
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H65N5O7/c1-12-25(6)35(43(10)38(48)34(24(4)5)42-37(47)33(40-9)23(2)3)31(51-11)22-32(45)44-20-16-19-30(44)26(7)27(8)36(46)41-29(39(49)50)21-28-17-14-13-15-18-28/h13-15,17-18,23-27,29-31,33-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,27+,29-,30-,31+,33-,34-,35?/m0/s1
• InChIKey: PVKQCWUQIUFJFD-UKJKJUKRSA-N
• XLogP: 3.72
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.98
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 148979349) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is PVKQCWUQIUFJFD-UKJKJUKRSA-N. The full InChI is InChI=1S/C39H65N5O7/c1-12-25(6)35(43(10)38(48)34(24(4)5)42-37(47)33(40-9)23(2)3)31(51-11)22-32(45)44-20-16-19-30(44)26(7)27(8)36(46)41-29(39(49)50)21-28-17-14-13-15-18-28/h13-15,17-18,23-27,29-31,33-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,27+,29-,30-,31+,33-,34-,35?/m0/s1.

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

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 715.98 g/mol, XLogP of 3.72, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 148979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).