benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid

C43H48F2N8O6 — CID 18738278

IUPACbenzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid
SMILESCC([C@H](C)N(C)C(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C43H48F2N8O6/c1-30(31(2)53(42(55)56)24-32-7-5-4-6-8-32)49(3)41(54)48-34-10-12-35(13-11-34)50-19-21-51(22-20-50)36-14-16-37(17-15-36)57-25-38-26-58-43(59-38,27-52-29-46-28-47-52)39-18-9-33(44)23-40(39)45/h4-18,23,28-31,38H,19-22,24-27H2,1-3H3,(H,48,54)(H,55,56)/t30-,31?,38+,43+/m0/s1
InChIKeyVRAUGPNHTCTTBS-ZYNLZMEUSA-N
MW810.90 g/mol
LogP6.65
Rot. Bonds14

About benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid

benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid (PubChem CID 18738278) has the molecular formula C43H48F2N8O6 and a molecular weight of 810.90 g/mol. Its IUPAC name is benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid
PubChem CID18738278
Molecular FormulaC43H48F2N8O6
Molecular Weight810.90 g/mol
Exact Mass810.37
IUPAC Namebenzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid
SMILESCC([C@H](C)N(C)C(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C43H48F2N8O6/c1-30(31(2)53(42(55)56)24-32-7-5-4-6-8-32)49(3)41(54)48-34-10-12-35(13-11-34)50-19-21-51(22-20-50)36-14-16-37(17-15-36)57-25-38-26-58-43(59-38,27-52-29-46-28-47-52)39-18-9-33(44)23-40(39)45/h4-18,23,28-31,38H,19-22,24-27H2,1-3H3,(H,48,54)(H,55,56)/t30-,31?,38+,43+/m0/s1
InChIKeyVRAUGPNHTCTTBS-ZYNLZMEUSA-N
XLogP6.65
TPSA137.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid (CID 18738278) is benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid is CC([C@H](C)N(C)C(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid?
The InChIKey is VRAUGPNHTCTTBS-ZYNLZMEUSA-N. The full InChI is InChI=1S/C43H48F2N8O6/c1-30(31(2)53(42(55)56)24-32-7-5-4-6-8-32)49(3)41(54)48-34-10-12-35(13-11-34)50-19-21-51(22-20-50)36-14-16-37(17-15-36)57-25-38-26-58-43(59-38,27-52-29-46-28-47-52)39-18-9-33(44)23-40(39)45/h4-18,23,28-31,38H,19-22,24-27H2,1-3H3,(H,48,54)(H,55,56)/t30-,31?,38+,43+/m0/s1.
What are the key properties of benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid?
benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid has a molecular weight of 810.90 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3S)-3-[[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamoyl-methylamino]butan-2-yl]carbamic acid is sourced from PubChem (CID 18738278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).