(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C41H56N4O8 — CID 73056859

About (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 73056859) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 73056859
• Molecular Formula: C41H56N4O8
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.41
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)C(C)(C)Oc1ccc2ccccc2c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C41H56N4O8/c1-9-26(6)36(38(49)44-35(25(4)5)39(50)51)43-33(47)23-32(46)31(21-27-15-11-10-12-16-27)42-37(48)34(24(2)3)45-40(52)41(7,8)53-30-20-19-28-17-13-14-18-29(28)22-30/h10-20,22,24-26,31-32,34-36,46H,9,21,23H2,1-8H3,(H,42,48)(H,43,47)(H,44,49)(H,45,52)(H,50,51)/t26-,31-,32-,34-,35-,36-/m0/s1
• InChIKey: FCRPFTZMRZZSNT-LWPJQZOXSA-N
• XLogP: 4.37
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	4.37
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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 73056859) is (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]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)C(C)(C)Oc1ccc2ccccc2c1)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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FCRPFTZMRZZSNT-LWPJQZOXSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-9-26(6)36(38(49)44-35(25(4)5)39(50)51)43-33(47)23-32(46)31(21-27-15-11-10-12-16-27)42-37(48)34(24(2)3)45-40(52)41(7,8)53-30-20-19-28-17-13-14-18-29(28)22-30/h10-20,22,24-26,31-32,34-36,46H,9,21,23H2,1-8H3,(H,42,48)(H,43,47)(H,44,49)(H,45,52)(H,50,51)/t26-,31-,32-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 732.92 g/mol, XLogP of 4.37, 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)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73056859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).