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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide
C72H130N8O30 — CID 154930067
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide
SMILESCC(=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)NC(=O)CCCC(=O)NCC(C)(C)CC(C)(C)COC2CCC(C)C2)OC(CO)C(O)C1O
InChIInChI=1S/C72H130N8O30/c1-45-12-13-49(38-45)107-44-71(7,8)42-70(5,6)43-76-53(87)10-9-11-57(91)80-72(17-14-54(88)73-20-23-98-26-29-101-32-35-104-67-58(77-46(2)84)64(95)61(92)50(39-81)108-67,18-15-55(89)74-21-24-99-27-30-102-33-36-105-68-59(78-47(3)85)65(96)62(93)51(40-82)109-68)19-16-56(90)75-22-25-100-28-31-103-34-37-106-69-60(79-48(4)86)66(97)63(94)52(41-83)110-69/h45,49-52,58-69,81-83,92-97H,9-44H2,1-8H3,(H,73,88)(H,74,89)(H,75,90)(H,76,87)(H,77,84)(H,78,85)(H,79,86)(H,80,91)
InChIKeyXEQLUHMILZYKJO-UHFFFAOYSA-N
MW1587.86 g/mol
LogP-4.55
Rot. Bonds57
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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide (PubChem CID 154930067) has the molecular formula C72H130N8O30 and a molecular weight of 1587.86 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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide |
|---|---|
| PubChem CID | 154930067 |
| Molecular Formula | C72H130N8O30 |
| Molecular Weight | 1587.86 g/mol |
| Exact Mass | 1586.89 |
| 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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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)NC(=O)CCCC(=O)NCC(C)(C)CC(C)(C)COC2CCC(C)C2)OC(CO)C(O)C1O |
| InChI | InChI=1S/C72H130N8O30/c1-45-12-13-49(38-45)107-44-71(7,8)42-70(5,6)43-76-53(87)10-9-11-57(91)80-72(17-14-54(88)73-20-23-98-26-29-101-32-35-104-67-58(77-46(2)84)64(95)61(92)50(39-81)108-67,18-15-55(89)74-21-24-99-27-30-102-33-36-105-68-59(78-47(3)85)65(96)62(93)51(40-82)109-68)19-16-56(90)75-22-25-100-28-31-103-34-37-106-69-60(79-48(4)86)66(97)63(94)52(41-83)110-69/h45,49-52,58-69,81-83,92-97H,9-44H2,1-8H3,(H,73,88)(H,74,89)(H,75,90)(H,76,87)(H,77,84)(H,78,85)(H,79,86)(H,80,91) |
| InChIKey | XEQLUHMILZYKJO-UHFFFAOYSA-N |
| XLogP | -4.55 |
| TPSA | 534.86 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1587.86 |
| LogP ≤ 5 | -4.55 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 30 |
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-[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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide (CID 154930067) 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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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)NC(=O)CCCC(=O)NCC(C)(C)CC(C)(C)COC2CCC(C)C2)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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide?
The InChIKey is XEQLUHMILZYKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H130N8O30/c1-45-12-13-49(38-45)107-44-71(7,8)42-70(5,6)43-76-53(87)10-9-11-57(91)80-72(17-14-54(88)73-20-23-98-26-29-101-32-35-104-67-58(77-46(2)84)64(95)61(92)50(39-81)108-67,18-15-55(89)74-21-24-99-27-30-102-33-36-105-68-59(78-47(3)85)65(96)62(93)51(40-82)109-68)19-16-56(90)75-22-25-100-28-31-103-34-37-106-69-60(79-48(4)86)66(97)63(94)52(41-83)110-69/h45,49-52,58-69,81-83,92-97H,9-44H2,1-8H3,(H,73,88)(H,74,89)(H,75,90)(H,76,87)(H,77,84)(H,78,85)(H,79,86)(H,80,91).
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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide has a molecular weight of 1587.86 g/mol, XLogP of -4.55, 57 rotatable bonds, 17 hydrogen bond donors, and 30 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-[[5-oxo-5-[[2,2,4,4-tetramethyl-5-(3-methylcyclopentyl)oxypentyl]amino]pentanoyl]amino]heptanediamide is sourced from PubChem (CID 154930067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154930067 — identifiers, structure, computed properties (public domain)
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