(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid

C48H78N2O10 — CID 159684176

About (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid

(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid (PubChem CID 159684176) has the molecular formula C48H78N2O10 and a molecular weight of 843.16 g/mol. Its IUPAC name is (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid
• PubChem CID: 159684176
• Molecular Formula: C48H78N2O10
• Molecular Weight: 843.16 g/mol
• Exact Mass: 842.57
• IUPAC Name: (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid
• SMILES: CC(C)CC(=O)C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C48H78N2O10/c1-36(2)31-43(53)33-38(44(54)35-40(47(49)58)32-37-24-27-41(51)28-25-37)21-19-20-30-50-45(55)29-26-39(48(59)60)34-42(52)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-46(56)57/h24-25,27-28,36,38-40,51H,3-23,26,29-35H2,1-2H3,(H2,49,58)(H,50,55)(H,56,57)(H,59,60)/t38-,39-,40-/m1/s1
• InChIKey: YDIHZOLVPLQOQZ-ACUYYCNJSA-N
• XLogP: 9.45
• TPSA: 218.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.16
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid?

The IUPAC name of (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid (CID 159684176) is (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid is CC(C)CC(=O)C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid?

The InChIKey is YDIHZOLVPLQOQZ-ACUYYCNJSA-N. The full InChI is InChI=1S/C48H78N2O10/c1-36(2)31-43(53)33-38(44(54)35-40(47(49)58)32-37-24-27-41(51)28-25-37)21-19-20-30-50-45(55)29-26-39(48(59)60)34-42(52)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-46(56)57/h24-25,27-28,36,38-40,51H,3-23,26,29-35H2,1-2H3,(H2,49,58)(H,50,55)(H,56,57)(H,59,60)/t38-,39-,40-/m1/s1.

What are the key properties of (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid?

(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid has a molecular weight of 843.16 g/mol, XLogP of 9.45, 40 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid is sourced from PubChem (CID 159684176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).