(2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid

C44H74N4O11S — CID 162144992

About (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid

(2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid (PubChem CID 162144992) has the molecular formula C44H74N4O11S and a molecular weight of 867.16 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
• PubChem CID: 162144992
• Molecular Formula: C44H74N4O11S
• Molecular Weight: 867.16 g/mol
• Exact Mass: 866.51
• IUPAC Name: (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
• SMILES: CC(C)CC(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)C(=O)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C44H74N4O11S/c1-33(2)28-38(51)31-47-39(41(52)32-48-40(43(45)54)29-34-20-23-36(49)24-21-34)19-15-16-26-46-42(53)25-22-35(44(55)56)30-37(50)18-14-12-10-8-6-4-3-5-7-9-11-13-17-27-60(57,58)59/h20-21,23-24,33,35,39-40,47-49H,3-19,22,25-32H2,1-2H3,(H2,45,54)(H,46,53)(H,55,56)(H,57,58,59)/t35-,39+,40+/m1/s1
• InChIKey: ZKKXOZLSECGTLR-LOFIATCASA-N
• XLogP: 5.60
• TPSA: 259.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.16
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The IUPAC name of (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid (CID 162144992) is (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid.

What is the SMILES notation for (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The canonical SMILES for (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid is CC(C)CC(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)C(=O)CN[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

The InChIKey is ZKKXOZLSECGTLR-LOFIATCASA-N. The full InChI is InChI=1S/C44H74N4O11S/c1-33(2)28-38(51)31-47-39(41(52)32-48-40(43(45)54)29-34-20-23-36(49)24-21-34)19-15-16-26-46-42(53)25-22-35(44(55)56)30-37(50)18-14-12-10-8-6-4-3-5-7-9-11-13-17-27-60(57,58)59/h20-21,23-24,33,35,39-40,47-49H,3-19,22,25-32H2,1-2H3,(H2,45,54)(H,46,53)(H,55,56)(H,57,58,59)/t35-,39+,40+/m1/s1.

What are the key properties of (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid?

(2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid has a molecular weight of 867.16 g/mol, XLogP of 5.60, 39 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid is sourced from PubChem (CID 162144992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).