N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide

C75H127N7O34 — CID 159196270

About N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide

N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide (PubChem CID 159196270) has the molecular formula C75H127N7O34 and a molecular weight of 1670.86 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide
• PubChem CID: 159196270
• Molecular Formula: C75H127N7O34
• Molecular Weight: 1670.86 g/mol
• Exact Mass: 1669.84
• IUPAC Name: N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide
• SMILES: CCc1cc(CO)cc(NC(=O)CCC(=O)CCC(=O)NC(CCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(CCC(=O)NCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CCC(=O)NCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
• InChI: InChI=1S/C75H127N7O34/c1-5-51-41-52(44-83)43-53(42-51)81-61(94)10-8-55(91)9-11-62(95)82-75(15-12-54(90)7-6-20-102-23-26-105-29-32-108-35-38-111-72-63(78-48(2)87)69(99)66(96)56(45-84)114-72,16-13-59(92)76-18-21-103-24-27-106-30-33-109-36-39-112-73-64(79-49(3)88)70(100)67(97)57(46-85)115-73)17-14-60(93)77-19-22-104-25-28-107-31-34-110-37-40-113-74-65(80-50(4)89)71(101)68(98)58(47-86)116-74/h41-43,56-58,63-74,83-86,96-101H,5-40,44-47H2,1-4H3,(H,76,92)(H,77,93)(H,78,87)(H,79,88)(H,80,89)(H,81,94)(H,82,95)
• InChIKey: UJIUKCNOANZCPE-UHFFFAOYSA-N
• XLogP: -5.38
• TPSA: 578.59 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 65
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.86
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide (CID 159196270) is N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide is CCc1cc(CO)cc(NC(=O)CCC(=O)CCC(=O)NC(CCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(CCC(=O)NCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CCC(=O)NCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.

What is the InChIKey of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide?

The InChIKey is UJIUKCNOANZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H127N7O34/c1-5-51-41-52(44-83)43-53(42-51)81-61(94)10-8-55(91)9-11-62(95)82-75(15-12-54(90)7-6-20-102-23-26-105-29-32-108-35-38-111-72-63(78-48(2)87)69(99)66(96)56(45-84)114-72,16-13-59(92)76-18-21-103-24-27-106-30-33-109-36-39-112-73-64(79-49(3)88)70(100)67(97)57(46-85)115-73)17-14-60(93)77-19-22-104-25-28-107-31-34-110-37-40-113-74-65(80-50(4)89)71(101)68(98)58(47-86)116-74/h41-43,56-58,63-74,83-86,96-101H,5-40,44-47H2,1-4H3,(H,76,92)(H,77,93)(H,78,87)(H,79,88)(H,80,89)(H,81,94)(H,82,95).

What are the key properties of N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide?

N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide has a molecular weight of 1670.86 g/mol, XLogP of -5.38, 65 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexyl]-4-[[7-[3-ethyl-5-(hydroxymethyl)anilino]-4,7-dioxoheptanoyl]amino]heptanediamide is sourced from PubChem (CID 159196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).