(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C36H52N4O8 — CID 73053973

About (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 73053973) has the molecular formula C36H52N4O8 and a molecular weight of 668.83 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 73053973
• Molecular Formula: C36H52N4O8
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.38
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C36H52N4O8/c1-8-23(6)33(35(45)40-32(22(4)5)36(46)47)39-30(43)20-28(41)27(18-24-13-10-9-11-14-24)37-34(44)31(21(2)3)38-29(42)19-25-15-12-16-26(17-25)48-7/h9-17,21-23,27-28,31-33,41H,8,18-20H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,46,47)/t23-,27-,28-,31-,32-,33-/m0/s1
• InChIKey: PDGHAJPCHSDPTK-GJBWMSEYSA-N
• XLogP: 2.61
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 73053973) is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PDGHAJPCHSDPTK-GJBWMSEYSA-N. The full InChI is InChI=1S/C36H52N4O8/c1-8-23(6)33(35(45)40-32(22(4)5)36(46)47)39-30(43)20-28(41)27(18-24-13-10-9-11-14-24)37-34(44)31(21(2)3)38-29(42)19-25-15-12-16-26(17-25)48-7/h9-17,21-23,27-28,31-33,41H,8,18-20H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,46,47)/t23-,27-,28-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 668.83 g/mol, XLogP of 2.61, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73053973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).