tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride

C57H82ClF2N11O6 — CID 159510728

IUPACtert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride
SMILESCCCC[C@@H](CN)NC(=O)OC(C)(C)C.C[C@@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1nc2cc(-c3ccc(F)cc3)ccc2n1C.Cl.Cn1c(C(=O)NC[C@@H](N)CCCN)nc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C26H33FN4O3.C20H24FN5O.C11H24N2O2.ClH/c1-17(7-6-14-28-25(33)34-26(2,3)4)16-29-24(32)23-30-21-15-19(10-13-22(21)31(23)5)18-8-11-20(27)12-9-18;1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22;1-5-6-7-9(8-12)13-10(14)15-11(2,3)4;/h8-13,15,17H,6-7,14,16H2,1-5H3,(H,28,33)(H,29,32);4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27);9H,5-8,12H2,1-4H3,(H,13,14);1H/t17-;16-;9-;/m000./s1
InChIKeyFLNPEQNMNZMSEA-SOZFNCPZSA-N
MW1090.80 g/mol
LogP9.68
Rot. Bonds20

About tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride

tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride (PubChem CID 159510728) has the molecular formula C57H82ClF2N11O6 and a molecular weight of 1090.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride
PubChem CID159510728
Molecular FormulaC57H82ClF2N11O6
Molecular Weight1090.80 g/mol
Exact Mass1089.61
IUPAC Nametert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride
SMILESCCCC[C@@H](CN)NC(=O)OC(C)(C)C.C[C@@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1nc2cc(-c3ccc(F)cc3)ccc2n1C.Cl.Cn1c(C(=O)NC[C@@H](N)CCCN)nc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C26H33FN4O3.C20H24FN5O.C11H24N2O2.ClH/c1-17(7-6-14-28-25(33)34-26(2,3)4)16-29-24(32)23-30-21-15-19(10-13-22(21)31(23)5)18-8-11-20(27)12-9-18;1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22;1-5-6-7-9(8-12)13-10(14)15-11(2,3)4;/h8-13,15,17H,6-7,14,16H2,1-5H3,(H,28,33)(H,29,32);4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27);9H,5-8,12H2,1-4H3,(H,13,14);1H/t17-;16-;9-;/m000./s1
InChIKeyFLNPEQNMNZMSEA-SOZFNCPZSA-N
XLogP9.68
TPSA248.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.80
LogP ≤ 59.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride?
The IUPAC name of tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride (CID 159510728) is tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride?
The canonical SMILES for tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride is CCCC[C@@H](CN)NC(=O)OC(C)(C)C.C[C@@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1nc2cc(-c3ccc(F)cc3)ccc2n1C.Cl.Cn1c(C(=O)NC[C@@H](N)CCCN)nc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride?
The InChIKey is FLNPEQNMNZMSEA-SOZFNCPZSA-N. The full InChI is InChI=1S/C26H33FN4O3.C20H24FN5O.C11H24N2O2.ClH/c1-17(7-6-14-28-25(33)34-26(2,3)4)16-29-24(32)23-30-21-15-19(10-13-22(21)31(23)5)18-8-11-20(27)12-9-18;1-26-18-9-6-14(13-4-7-15(21)8-5-13)11-17(18)25-19(26)20(27)24-12-16(23)3-2-10-22;1-5-6-7-9(8-12)13-10(14)15-11(2,3)4;/h8-13,15,17H,6-7,14,16H2,1-5H3,(H,28,33)(H,29,32);4-9,11,16H,2-3,10,12,22-23H2,1H3,(H,24,27);9H,5-8,12H2,1-4H3,(H,13,14);1H/t17-;16-;9-;/m000./s1.
What are the key properties of tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride?
tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride has a molecular weight of 1090.80 g/mol, XLogP of 9.68, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(4S)-5-[[5-(4-fluorophenyl)-1-methylbenzimidazole-2-carbonyl]amino]-4-methylpentyl]carbamate;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 159510728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).