(2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid

C56H95N7O15 — CID 165078708

About (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid

(2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 165078708) has the molecular formula C56H95N7O15 and a molecular weight of 1106.41 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 165078708
• Molecular Formula: C56H95N7O15
• Molecular Weight: 1106.41 g/mol
• Exact Mass: 1105.69
• IUPAC Name: (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid
• SMILES: CC(C)CC(CC(=O)[C@H](CCCCN)NC(=O)C(N)C(C)O)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)CC(C(=O)N[C@@H](CO)C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C56H95N7O15/c1-31(2)20-36(54(75)63-19-13-16-45(63)49(71)27-41(34(7)8)52(73)61-43(30-65)47(69)25-38(56(77)78)22-33(5)6)23-40(67)28-59-51(72)39(29-64)26-48(70)44-15-12-18-62(44)55(76)37(21-32(3)4)24-46(68)42(14-10-11-17-57)60-53(74)50(58)35(9)66/h31-39,41-45,50,64-66H,10-30,57-58H2,1-9H3,(H,59,72)(H,60,74)(H,61,73)(H,77,78)/t35?,36-,37?,38-,39+,41?,42+,43+,44+,45+,50?/m1/s1
• InChIKey: XZPCRJNATKSPBQ-XZAAHDHBSA-N
• XLogP: 1.63
• TPSA: 363.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.41
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid (CID 165078708) is (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid is CC(C)CC(CC(=O)[C@H](CCCCN)NC(=O)C(N)C(C)O)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CO)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)CC(C(=O)N[C@@H](CO)C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)C.

What is the InChIKey of (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid?

The InChIKey is XZPCRJNATKSPBQ-XZAAHDHBSA-N. The full InChI is InChI=1S/C56H95N7O15/c1-31(2)20-36(54(75)63-19-13-16-45(63)49(71)27-41(34(7)8)52(73)61-43(30-65)47(69)25-38(56(77)78)22-33(5)6)23-40(67)28-59-51(72)39(29-64)26-48(70)44-15-12-18-62(44)55(76)37(21-32(3)4)24-46(68)42(14-10-11-17-57)60-53(74)50(58)35(9)66/h31-39,41-45,50,64-66H,10-30,57-58H2,1-9H3,(H,59,72)(H,60,74)(H,61,73)(H,77,78)/t35?,36-,37?,38-,39+,41?,42+,43+,44+,45+,50?/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid?

(2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 1106.41 g/mol, XLogP of 1.63, 38 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-4-[(2S)-1-[(2R)-5-[[(2S)-4-[(2S)-1-[(2R,5S)-9-amino-5-[(2-amino-3-hydroxybutanoyl)amino]-2-(2-methylpropyl)-4-oxononanoyl]pyrrolidin-2-yl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 165078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).