(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C37H59N5O8 — CID 118425613

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118425613) has the molecular formula C37H59N5O8 and a molecular weight of 701.91 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 118425613
• Molecular Formula: C37H59N5O8
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.44
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCC1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C37H59N5O8/c1-22(2)30(40-36(48)37(4,5)38)34(45)41(6)31(25-16-12-17-25)28(49-7)21-29(43)42-19-13-18-27(42)32(50-8)23(3)33(44)39-26(35(46)47)20-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,30-32H,12-13,16-21,38H2,1-8H3,(H,39,44)(H,40,48)(H,46,47)/t23-,26+,27+,28-,30+,31+,32-/m1/s1
• InChIKey: GCEZKKHBJNLBIL-ZXOPGZFFSA-N
• XLogP: 2.35
• TPSA: 180.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 118425613) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C1CCC1)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GCEZKKHBJNLBIL-ZXOPGZFFSA-N. The full InChI is InChI=1S/C37H59N5O8/c1-22(2)30(40-36(48)37(4,5)38)34(45)41(6)31(25-16-12-17-25)28(49-7)21-29(43)42-19-13-18-27(42)32(50-8)23(3)33(44)39-26(35(46)47)20-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,30-32H,12-13,16-21,38H2,1-8H3,(H,39,44)(H,40,48)(H,46,47)/t23-,26+,27+,28-,30+,31+,32-/m1/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 701.91 g/mol, XLogP of 2.35, 18 rotatable bonds, 4 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)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118425613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).