2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid

C49H83N9O16S — CID 122484595

About 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid

2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid (PubChem CID 122484595) has the molecular formula C49H83N9O16S and a molecular weight of 1086.32 g/mol. Its IUPAC name is 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid
• PubChem CID: 122484595
• Molecular Formula: C49H83N9O16S
• Molecular Weight: 1086.32 g/mol
• Exact Mass: 1085.57
• IUPAC Name: 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid
• SMILES: CCCCCC(NC(=O)C(CSC1CC(=O)N(CCCCN[C@H]2C(O)C[C@H](CO)[C@@H](O)[C@@H]2O)C1=O)NC(C)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)C(C)C(=O)NC(CCCCC)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C49H83N9O16S/c1-7-9-11-15-31(56-47(71)34(54-29(6)60)26-75-37-21-40(65)58(48(37)72)18-14-13-17-50-41-35(61)20-30(25-59)42(66)43(41)67)45(69)53-24-39(64)52-23-38(63)51-22-36(62)28(5)44(68)55-32(16-12-10-8-2)46(70)57-33(49(73)74)19-27(3)4/h27-28,30-35,37,41-43,50,59,61,66-67H,7-26H2,1-6H3,(H,51,63)(H,52,64)(H,53,69)(H,54,60)(H,55,68)(H,56,71)(H,57,70)(H,73,74)/t28?,30-,31?,32?,33?,34?,35?,37?,41+,42-,43-/m1/s1
• InChIKey: OQHZRYNETKRHQR-MAEYIWRCSA-N
• XLogP: -2.52
• TPSA: 388.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.32
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid (CID 122484595) is 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid is CCCCCC(NC(=O)C(CSC1CC(=O)N(CCCCN[C@H]2C(O)C[C@H](CO)[C@@H](O)[C@@H]2O)C1=O)NC(C)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)C(C)C(=O)NC(CCCCC)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid?

The InChIKey is OQHZRYNETKRHQR-MAEYIWRCSA-N. The full InChI is InChI=1S/C49H83N9O16S/c1-7-9-11-15-31(56-47(71)34(54-29(6)60)26-75-37-21-40(65)58(48(37)72)18-14-13-17-50-41-35(61)20-30(25-59)42(66)43(41)67)45(69)53-24-39(64)52-23-38(63)51-22-36(62)28(5)44(68)55-32(16-12-10-8-2)46(70)57-33(49(73)74)19-27(3)4/h27-28,30-35,37,41-43,50,59,61,66-67H,7-26H2,1-6H3,(H,51,63)(H,52,64)(H,53,69)(H,54,60)(H,55,68)(H,56,71)(H,57,70)(H,73,74)/t28?,30-,31?,32?,33?,34?,35?,37?,41+,42-,43-/m1/s1.

What are the key properties of 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid?

2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid has a molecular weight of 1086.32 g/mol, XLogP of -2.52, 36 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[2-[[2-[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[[(1S,2R,3R,4R)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]amino]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]heptanoylamino]acetyl]amino]acetyl]amino]-2-methyl-3-oxobutanoyl]amino]heptanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122484595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).