2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide

C45H79N11O14S — CID 134368599

About 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide

2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide (PubChem CID 134368599) has the molecular formula C45H79N11O14S and a molecular weight of 1030.26 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide
• PubChem CID: 134368599
• Molecular Formula: C45H79N11O14S
• Molecular Weight: 1030.26 g/mol
• Exact Mass: 1029.55
• IUPAC Name: 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide
• SMILES: CC(=O)NC(CSC1CC(=O)N(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(C)=O
• InChI: InChI=1S/C45H79N11O14S/c1-25(2)18-31(27(4)58)54-43(68)30(13-7-9-15-47)52-41(66)26(3)50-37(62)21-48-36(61)20-49-42(67)29(12-6-8-14-46)53-44(69)32(51-28(5)59)24-71-35-19-38(63)56(45(35)70)17-11-10-16-55-22-34(60)40(65)39(64)33(55)23-57/h25-26,29-35,39-40,57,60,64-65H,6-24,46-47H2,1-5H3,(H,48,61)(H,49,67)(H,50,62)(H,51,59)(H,52,66)(H,53,69)(H,54,68)/t26?,29?,30?,31?,32?,33-,34+,35?,39-,40-/m1/s1
• InChIKey: VWQMYEJMRHJKBB-WCDWYMGWSA-N
• XLogP: -5.02
• TPSA: 394.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.26
LogP ≤ 5	-5.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide?

The IUPAC name of 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide (CID 134368599) is 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide.

What is the SMILES notation for 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide?

The canonical SMILES for 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide is CC(=O)NC(CSC1CC(=O)N(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(C)=O.

What is the InChIKey of 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide?

The InChIKey is VWQMYEJMRHJKBB-WCDWYMGWSA-N. The full InChI is InChI=1S/C45H79N11O14S/c1-25(2)18-31(27(4)58)54-43(68)30(13-7-9-15-47)52-41(66)26(3)50-37(62)21-48-36(61)20-49-42(67)29(12-6-8-14-46)53-44(69)32(51-28(5)59)24-71-35-19-38(63)56(45(35)70)17-11-10-16-55-22-34(60)40(65)39(64)33(55)23-57/h25-26,29-35,39-40,57,60,64-65H,6-24,46-47H2,1-5H3,(H,48,61)(H,49,67)(H,50,62)(H,51,59)(H,52,66)(H,53,69)(H,54,68)/t26?,29?,30?,31?,32?,33-,34+,35?,39-,40-/m1/s1.

What are the key properties of 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide?

2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide has a molecular weight of 1030.26 g/mol, XLogP of -5.02, 33 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoylamino]-6-amino-N-(5-methyl-2-oxohexan-3-yl)hexanamide is sourced from PubChem (CID 134368599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).