(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid

C39H57BrFN5O7 — CID 118577668

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 118577668) has the molecular formula C39H57BrFN5O7 and a molecular weight of 806.82 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
• PubChem CID: 118577668
• Molecular Formula: C39H57BrFN5O7
• Molecular Weight: 806.82 g/mol
• Exact Mass: 805.34
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
• 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@@](C)(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](Nc1ncc(Br)cc1F)C(C)C
• InChI: InChI=1S/C39H57BrFN5O7/c1-10-24(4)33(45(7)37(49)32(23(2)3)43-35-28(41)19-27(40)22-42-35)30(52-8)20-31(47)46-18-14-17-29(46)34(53-9)25(5)36(48)44-39(6,38(50)51)21-26-15-12-11-13-16-26/h11-13,15-16,19,22-25,29-30,32-34H,10,14,17-18,20-21H2,1-9H3,(H,42,43)(H,44,48)(H,50,51)/t24-,25+,29-,30+,32-,33-,34+,39-/m0/s1
• InChIKey: ROVYOQFVPBQXQY-RJZOTYKISA-N
• XLogP: 5.54
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.82
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 118577668) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid 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@@](C)(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](Nc1ncc(Br)cc1F)C(C)C.

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

The InChIKey is ROVYOQFVPBQXQY-RJZOTYKISA-N. The full InChI is InChI=1S/C39H57BrFN5O7/c1-10-24(4)33(45(7)37(49)32(23(2)3)43-35-28(41)19-27(40)22-42-35)30(52-8)20-31(47)46-18-14-17-29(46)34(53-9)25(5)36(48)44-39(6,38(50)51)21-26-15-12-11-13-16-26/h11-13,15-16,19,22-25,29-30,32-34H,10,14,17-18,20-21H2,1-9H3,(H,42,43)(H,44,48)(H,50,51)/t24-,25+,29-,30+,32-,33-,34+,39-/m0/s1.

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

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 806.82 g/mol, XLogP of 5.54, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 118577668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).