N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide

C73H130N8O30 — CID 156570578

About N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide

N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide (PubChem CID 156570578) has the molecular formula C73H130N8O30 and a molecular weight of 1599.87 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide
• PubChem CID: 156570578
• Molecular Formula: C73H130N8O30
• Molecular Weight: 1599.87 g/mol
• Exact Mass: 1598.89
• IUPAC Name: N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NCC(=O)CCCC(=O)NCOC2CCC(CC3CCCCCC3)CC2)OC(CO)C(O)C1O
• InChI: InChI=1S/C73H130N8O30/c1-47(85)79-61-67(96)64(93)54(43-82)109-70(61)105-38-35-102-32-29-99-26-23-74-58(90)17-20-73(78-42-52(88)11-8-12-57(89)77-46-108-53-15-13-51(14-16-53)41-50-9-6-4-5-7-10-50,21-18-59(91)75-24-27-100-30-33-103-36-39-106-71-62(80-48(2)86)68(97)65(94)55(44-83)110-71)22-19-60(92)76-25-28-101-31-34-104-37-40-107-72-63(81-49(3)87)69(98)66(95)56(45-84)111-72/h50-51,53-56,61-72,78,82-84,93-98H,4-46H2,1-3H3,(H,74,90)(H,75,91)(H,76,92)(H,77,89)(H,79,85)(H,80,86)(H,81,87)
• InChIKey: KJXWOUUIARYTEN-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 534.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.87
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide (CID 156570578) is N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide is CC(=O)NC1C(OCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(CCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NCC(=O)CCCC(=O)NCOC2CCC(CC3CCCCCC3)CC2)OC(CO)C(O)C1O.

What is the InChIKey of N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide?

The InChIKey is KJXWOUUIARYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H130N8O30/c1-47(85)79-61-67(96)64(93)54(43-82)109-70(61)105-38-35-102-32-29-99-26-23-74-58(90)17-20-73(78-42-52(88)11-8-12-57(89)77-46-108-53-15-13-51(14-16-53)41-50-9-6-4-5-7-10-50,21-18-59(91)75-24-27-100-30-33-103-36-39-106-71-62(80-48(2)86)68(97)65(94)55(44-83)110-71)22-19-60(92)76-25-28-101-31-34-104-37-40-107-72-63(81-49(3)87)69(98)66(95)56(45-84)111-72/h50-51,53-56,61-72,78,82-84,93-98H,4-46H2,1-3H3,(H,74,90)(H,75,91)(H,76,92)(H,77,89)(H,79,85)(H,80,86)(H,81,87).

What are the key properties of N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide?

N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide has a molecular weight of 1599.87 g/mol, XLogP of -4.27, 57 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[6-[[4-(cycloheptylmethyl)cyclohexyl]oxymethylamino]-2,6-dioxohexyl]amino]heptanediamide is sourced from PubChem (CID 156570578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).