benzyl 3-[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-ylamino]-3-oxopropanoate

C47H59F6N9O13 — CID 170982753

IUPACbenzyl 3-[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-ylamino]-3-oxopropanoate
SMILESCC1(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)CC(=O)OCc1ccccc1
InChIInChI=1S/C47H59F6N9O13/c1-44(2)72-40-28(59-34-19-54-17-32(61-34)46(48,49)50)24-69-30(42(40)74-44)15-56-36(63)10-12-67-22-27(58-38(65)14-39(66)71-21-26-8-6-5-7-9-26)23-68-13-11-37(64)57-16-31-43-41(73-45(3,4)75-43)29(25-70-31)60-35-20-55-18-33(62-35)47(51,52)53/h5-9,17-20,27-31,40-43H,10-16,21-25H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,59,61)(H,60,62)/t28-,29-,30+,31+,40+,41+,42-,43-/m0/s1
InChIKeyAHWLHSVOBHWRIJ-TZRCGBMPSA-N
MW1072.03 g/mol
LogP3.07
Rot. Bonds23

About benzyl 3-[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-ylamino]-3-oxopropanoate

benzyl 3-[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-ylamino]-3-oxopropanoate (PubChem CID 170982753) has the molecular formula C47H59F6N9O13 and a molecular weight of 1072.03 g/mol. Its IUPAC name is benzyl 3-[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-ylamino]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[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-ylamino]-3-oxopropanoate
PubChem CID170982753
Molecular FormulaC47H59F6N9O13
Molecular Weight1072.03 g/mol
Exact Mass1071.41
IUPAC Namebenzyl 3-[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-ylamino]-3-oxopropanoate
SMILESCC1(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)CC(=O)OCc1ccccc1
InChIInChI=1S/C47H59F6N9O13/c1-44(2)72-40-28(59-34-19-54-17-32(61-34)46(48,49)50)24-69-30(42(40)74-44)15-56-36(63)10-12-67-22-27(58-38(65)14-39(66)71-21-26-8-6-5-7-9-26)23-68-13-11-37(64)57-16-31-43-41(73-45(3,4)75-43)29(25-70-31)60-35-20-55-18-33(62-35)47(51,52)53/h5-9,17-20,27-31,40-43H,10-16,21-25H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,59,61)(H,60,62)/t28-,29-,30+,31+,40+,41+,42-,43-/m0/s1
InChIKeyAHWLHSVOBHWRIJ-TZRCGBMPSA-N
XLogP3.07
TPSA263.06 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.03
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-[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-ylamino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[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-ylamino]-3-oxopropanoate?
The IUPAC name of benzyl 3-[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-ylamino]-3-oxopropanoate (CID 170982753) is benzyl 3-[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-ylamino]-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[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-ylamino]-3-oxopropanoate?
The canonical SMILES for benzyl 3-[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-ylamino]-3-oxopropanoate 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)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[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-ylamino]-3-oxopropanoate?
The InChIKey is AHWLHSVOBHWRIJ-TZRCGBMPSA-N. The full InChI is InChI=1S/C47H59F6N9O13/c1-44(2)72-40-28(59-34-19-54-17-32(61-34)46(48,49)50)24-69-30(42(40)74-44)15-56-36(63)10-12-67-22-27(58-38(65)14-39(66)71-21-26-8-6-5-7-9-26)23-68-13-11-37(64)57-16-31-43-41(73-45(3,4)75-43)29(25-70-31)60-35-20-55-18-33(62-35)47(51,52)53/h5-9,17-20,27-31,40-43H,10-16,21-25H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,59,61)(H,60,62)/t28-,29-,30+,31+,40+,41+,42-,43-/m0/s1.
What are the key properties of benzyl 3-[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-ylamino]-3-oxopropanoate?
benzyl 3-[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-ylamino]-3-oxopropanoate has a molecular weight of 1072.03 g/mol, XLogP of 3.07, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[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-ylamino]-3-oxopropanoate is sourced from PubChem (CID 170982753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).