(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C44H70N6O11 — CID 3012132

About (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 3012132) has the molecular formula C44H70N6O11 and a molecular weight of 859.07 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 3012132
• Molecular Formula: C44H70N6O11
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C44H70N6O11/c1-29(2)26-33(42(57)50-25-19-22-35(50)44(60)61)47-41(56)39(30(3)51)49-38(54)24-18-13-11-9-7-5-4-6-8-10-12-17-23-37(53)46-32(28-36(45)52)40(55)48-34(43(58)59)27-31-20-15-14-16-21-31/h14-16,20-21,29-30,32-35,39,51H,4-13,17-19,22-28H2,1-3H3,(H2,45,52)(H,46,53)(H,47,56)(H,48,55)(H,49,54)(H,58,59)(H,60,61)/t30?,32-,33-,34-,35-,39-/m0/s1
• InChIKey: LDCIUJQCVGEEFR-BIHRULCSSA-N
• XLogP: 3.09
• TPSA: 274.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 3012132) is (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LDCIUJQCVGEEFR-BIHRULCSSA-N. The full InChI is InChI=1S/C44H70N6O11/c1-29(2)26-33(42(57)50-25-19-22-35(50)44(60)61)47-41(56)39(30(3)51)49-38(54)24-18-13-11-9-7-5-4-6-8-10-12-17-23-37(53)46-32(28-36(45)52)40(55)48-34(43(58)59)27-31-20-15-14-16-21-31/h14-16,20-21,29-30,32-35,39,51H,4-13,17-19,22-28H2,1-3H3,(H2,45,52)(H,46,53)(H,47,56)(H,48,55)(H,49,54)(H,58,59)(H,60,61)/t30?,32-,33-,34-,35-,39-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 859.07 g/mol, XLogP of 3.09, 31 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3012132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).