(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

C55H88N8O12S — CID 160511593

About (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (PubChem CID 160511593) has the molecular formula C55H88N8O12S and a molecular weight of 1085.42 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
• PubChem CID: 160511593
• Molecular Formula: C55H88N8O12S
• Molecular Weight: 1085.42 g/mol
• Exact Mass: 1084.62
• IUPAC Name: (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C55H88N8O12S/c1-34(2)29-39(54(74)75)33-47(68)49(55(4,5)6)61-50(70)38(30-36-17-19-40(65)20-18-36)32-46(67)43-15-11-26-62(43)52(72)37(21-24-57)31-45(66)41(13-7-9-23-56)60-51(71)44-16-12-27-63(44)53(73)42(59-35(3)64)14-8-10-25-58-48(69)22-28-76/h17-20,34,37-39,41-44,49,65,76H,7-16,21-33,56-57H2,1-6H3,(H,58,69)(H,59,64)(H,60,71)(H,61,70)(H,74,75)/t37-,38-,39-,41+,42+,43+,44+,49-/m1/s1
• InChIKey: FRZDAOYLKGHHKT-FYQKULSWSA-N
• XLogP: 3.38
• TPSA: 317.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (CID 160511593) is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.

What is the InChIKey of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The InChIKey is FRZDAOYLKGHHKT-FYQKULSWSA-N. The full InChI is InChI=1S/C55H88N8O12S/c1-34(2)29-39(54(74)75)33-47(68)49(55(4,5)6)61-50(70)38(30-36-17-19-40(65)20-18-36)32-46(67)43-15-11-26-62(43)52(72)37(21-24-57)31-45(66)41(13-7-9-23-56)60-51(71)44-16-12-27-63(44)53(73)42(59-35(3)64)14-8-10-25-58-48(69)22-28-76/h17-20,34,37-39,41-44,49,65,76H,7-16,21-33,56-57H2,1-6H3,(H,58,69)(H,59,64)(H,60,71)(H,61,70)(H,74,75)/t37-,38-,39-,41+,42+,43+,44+,49-/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid has a molecular weight of 1085.42 g/mol, XLogP of 3.38, 34 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-2-(2-aminoethyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is sourced from PubChem (CID 160511593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).