2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

C51H66N8O10 — CID 90273826

About 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 90273826) has the molecular formula C51H66N8O10 and a molecular weight of 951.14 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 90273826
• Molecular Formula: C51H66N8O10
• Molecular Weight: 951.14 g/mol
• Exact Mass: 950.49
• IUPAC Name: 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(C)(C)NC(=O)C(Cc1ccc([C@H](O)c2ccccc2)cc1)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(C)(C)N)C(=O)O
• InChI: InChI=1S/C51H66N8O10/c1-29(53-45(67)49(5,6)59-42(63)38(55-44(66)48(3,4)52)28-32-22-23-33-16-14-15-19-36(33)26-32)40(61)57-51(9,10)47(69)56-37(41(62)58-50(7,8)46(68)54-30(2)43(64)65)27-31-20-24-35(25-21-31)39(60)34-17-12-11-13-18-34/h11-26,29-30,37-39,60H,27-28,52H2,1-10H3,(H,53,67)(H,54,68)(H,55,66)(H,56,69)(H,57,61)(H,58,62)(H,59,63)(H,64,65)/t29?,30?,37?,38?,39-/m1/s1
• InChIKey: DLHPZADAMCVYCF-WGFUIGJPSA-N
• XLogP: 2.19
• TPSA: 287.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.14
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (CID 90273826) is 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)NC(=O)C(Cc1ccc([C@H](O)c2ccccc2)cc1)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(C)(C)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is DLHPZADAMCVYCF-WGFUIGJPSA-N. The full InChI is InChI=1S/C51H66N8O10/c1-29(53-45(67)49(5,6)59-42(63)38(55-44(66)48(3,4)52)28-32-22-23-33-16-14-15-19-36(33)26-32)40(61)57-51(9,10)47(69)56-37(41(62)58-50(7,8)46(68)54-30(2)43(64)65)27-31-20-24-35(25-21-31)39(60)34-17-12-11-13-18-34/h11-26,29-30,37-39,60H,27-28,52H2,1-10H3,(H,53,67)(H,54,68)(H,55,66)(H,56,69)(H,57,61)(H,58,62)(H,59,63)(H,64,65)/t29?,30?,37?,38?,39-/m1/s1.

What are the key properties of 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 951.14 g/mol, XLogP of 2.19, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90273826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).