N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide

C53H83F6N9O18 — CID 174220174

IUPACN,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCC(O)C(N)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C53H83F6N9O18/c1-50(2)83-44-33(65-48-63-11-9-39(67-48)52(54,55)56)29-81-37(46(44)85-50)31-79-27-25-77-23-21-75-19-17-73-15-13-61-41(71)7-5-35(69)43(60)36(70)6-8-42(72)62-14-16-74-18-20-76-22-24-78-26-28-80-32-38-47-45(84-51(3,4)86-47)34(30-82-38)66-49-64-12-10-40(68-49)53(57,58)59/h9-12,33-38,43-47,69-70H,5-8,13-32,60H2,1-4H3,(H,61,71)(H,62,72)(H,63,65,67)(H,64,66,68)/t33-,34-,35?,36?,37+,38+,43?,44+,45+,46-,47-/m0/s1
InChIKeyTWOKGTBQTBABKF-JNYKIVGMSA-N
MW1248.28 g/mol
LogP1.38
Rot. Bonds40

About N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide

N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide (PubChem CID 174220174) has the molecular formula C53H83F6N9O18 and a molecular weight of 1248.28 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide
PubChem CID174220174
Molecular FormulaC53H83F6N9O18
Molecular Weight1248.28 g/mol
Exact Mass1247.58
IUPAC NameN,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCC(O)C(N)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C53H83F6N9O18/c1-50(2)83-44-33(65-48-63-11-9-39(67-48)52(54,55)56)29-81-37(46(44)85-50)31-79-27-25-77-23-21-75-19-17-73-15-13-61-41(71)7-5-35(69)43(60)36(70)6-8-42(72)62-14-16-74-18-20-76-22-24-78-26-28-80-32-38-47-45(84-51(3,4)86-47)34(30-82-38)66-49-64-12-10-40(68-49)53(57,58)59/h9-12,33-38,43-47,69-70H,5-8,13-32,60H2,1-4H3,(H,61,71)(H,62,72)(H,63,65,67)(H,64,66,68)/t33-,34-,35?,36?,37+,38+,43?,44+,45+,46-,47-/m0/s1
InChIKeyTWOKGTBQTBABKF-JNYKIVGMSA-N
XLogP1.38
TPSA329.52 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.28
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide?
The IUPAC name of N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide (CID 174220174) is N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide.
What is the SMILES notation for N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide?
The canonical SMILES for N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nccc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCNC(=O)CCC(O)C(N)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide?
The InChIKey is TWOKGTBQTBABKF-JNYKIVGMSA-N. The full InChI is InChI=1S/C53H83F6N9O18/c1-50(2)83-44-33(65-48-63-11-9-39(67-48)52(54,55)56)29-81-37(46(44)85-50)31-79-27-25-77-23-21-75-19-17-73-15-13-61-41(71)7-5-35(69)43(60)36(70)6-8-42(72)62-14-16-74-18-20-76-22-24-78-26-28-80-32-38-47-45(84-51(3,4)86-47)34(30-82-38)66-49-64-12-10-40(68-49)53(57,58)59/h9-12,33-38,43-47,69-70H,5-8,13-32,60H2,1-4H3,(H,61,71)(H,62,72)(H,63,65,67)(H,64,66,68)/t33-,34-,35?,36?,37+,38+,43?,44+,45+,46-,47-/m0/s1.
What are the key properties of N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide?
N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide has a molecular weight of 1248.28 g/mol, XLogP of 1.38, 40 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide is sourced from PubChem (CID 174220174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).