(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid

C29H50N8O9 — CID 166629663

About (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 166629663) has the molecular formula C29H50N8O9 and a molecular weight of 654.77 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 166629663
• Molecular Formula: C29H50N8O9
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.37
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C29H50N8O9/c1-16(2)14-21(34-18(4)38)28(45)35-20(10-11-24(40)41)26(43)32-15-23(39)37-13-7-9-22(37)29(46)36-19(8-5-6-12-30)27(44)33-17(3)25(31)42/h16-17,19-22H,5-15,30H2,1-4H3,(H2,31,42)(H,32,43)(H,33,44)(H,34,38)(H,35,45)(H,36,46)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1
• InChIKey: VGXCKCFMWWLKBZ-ZONLJJFTSA-N
• XLogP: -2.40
• TPSA: 272.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	-2.40
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 (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 166629663) is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is VGXCKCFMWWLKBZ-ZONLJJFTSA-N. The full InChI is InChI=1S/C29H50N8O9/c1-16(2)14-21(34-18(4)38)28(45)35-20(10-11-24(40)41)26(43)32-15-23(39)37-13-7-9-22(37)29(46)36-19(8-5-6-12-30)27(44)33-17(3)25(31)42/h16-17,19-22H,5-15,30H2,1-4H3,(H2,31,42)(H,32,43)(H,33,44)(H,34,38)(H,35,45)(H,36,46)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 654.77 g/mol, XLogP of -2.40, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166629663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).