benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate

C32H36FN5O5 — CID 142426089

IUPACbenzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C32H36FN5O5/c1-32(2,3)43-31(41)36-25(10-7-17-34-30(40)42-20-21-8-5-4-6-9-21)19-35-29(39)28-37-26-16-13-23(18-27(26)38-28)22-11-14-24(33)15-12-22/h4-6,8-9,11-16,18,25H,7,10,17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)(H,37,38)/t25-/m1/s1
InChIKeySWMPZDZUCKDNSE-RUZDIDTESA-N
MW589.67 g/mol
LogP5.70
Rot. Bonds11

About benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate

benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate (PubChem CID 142426089) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
PubChem CID142426089
Molecular FormulaC32H36FN5O5
Molecular Weight589.67 g/mol
Exact Mass589.27
IUPAC Namebenzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C32H36FN5O5/c1-32(2,3)43-31(41)36-25(10-7-17-34-30(40)42-20-21-8-5-4-6-9-21)19-35-29(39)28-37-26-16-13-23(18-27(26)38-28)22-11-14-24(33)15-12-22/h4-6,8-9,11-16,18,25H,7,10,17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)(H,37,38)/t25-/m1/s1
InChIKeySWMPZDZUCKDNSE-RUZDIDTESA-N
XLogP5.70
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The IUPAC name of benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate (CID 142426089) is benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The canonical SMILES for benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The InChIKey is SWMPZDZUCKDNSE-RUZDIDTESA-N. The full InChI is InChI=1S/C32H36FN5O5/c1-32(2,3)43-31(41)36-25(10-7-17-34-30(40)42-20-21-8-5-4-6-9-21)19-35-29(39)28-37-26-16-13-23(18-27(26)38-28)22-11-14-24(33)15-12-22/h4-6,8-9,11-16,18,25H,7,10,17,19-20H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)(H,37,38)/t25-/m1/s1.
What are the key properties of benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate has a molecular weight of 589.67 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate is sourced from PubChem (CID 142426089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).