benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate

C45H57F6N9O12 — CID 171557713

About benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate

benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate (PubChem CID 171557713) has the molecular formula C45H57F6N9O12 and a molecular weight of 1029.99 g/mol. Its IUPAC name is benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate
• PubChem CID: 171557713
• Molecular Formula: C45H57F6N9O12
• Molecular Weight: 1029.99 g/mol
• Exact Mass: 1029.40
• IUPAC Name: benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)CCOCC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H57F6N9O12/c1-42(2)69-37-27(57-33-18-52-16-31(59-33)44(46,47)48)23-66-29(39(37)71-42)14-54-35(61)10-12-64-21-26(56-41(63)68-20-25-8-6-5-7-9-25)22-65-13-11-36(62)55-15-30-40-38(70-43(3,4)72-40)28(24-67-30)58-34-19-53-17-32(60-34)45(49,50)51/h5-9,16-19,26-30,37-40H,10-15,20-24H2,1-4H3,(H,54,61)(H,55,62)(H,56,63)(H,57,59)(H,58,60)/t27-,28-,29+,30+,37+,38+,39-,40-/m0/s1
• InChIKey: LEIYKDDVSGJVCW-VQMSADMKSA-N
• XLogP: 3.74
• TPSA: 245.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.99
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate (CID 171557713) is benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)CCOCC(COCCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate?

The InChIKey is LEIYKDDVSGJVCW-VQMSADMKSA-N. The full InChI is InChI=1S/C45H57F6N9O12/c1-42(2)69-37-27(57-33-18-52-16-31(59-33)44(46,47)48)23-66-29(39(37)71-42)14-54-35(61)10-12-64-21-26(56-41(63)68-20-25-8-6-5-7-9-25)22-65-13-11-36(62)55-15-30-40-38(70-43(3,4)72-40)28(24-67-30)58-34-19-53-17-32(60-34)45(49,50)51/h5-9,16-19,26-30,37-40H,10-15,20-24H2,1-4H3,(H,54,61)(H,55,62)(H,56,63)(H,57,59)(H,58,60)/t27-,28-,29+,30+,37+,38+,39-,40-/m0/s1.

What are the key properties of benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate?

benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate has a molecular weight of 1029.99 g/mol, XLogP of 3.74, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1,3-bis[3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropoxy]propan-2-yl]carbamate is sourced from PubChem (CID 171557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).