[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium

C44H52N5O7+ — CID 44629718

IUPAC[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium
SMILESCc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CCCC[NH3+])[C@H](O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/p+1/t34-,36+,37-,38+,40+/m1/s1
InChIKeyTVIIOXGKJUPSLO-XBIDFNDNSA-O
MW762.93 g/mol
LogP5.18
Rot. Bonds18

About [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium

[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium (PubChem CID 44629718) has the molecular formula C44H52N5O7+ and a molecular weight of 762.93 g/mol. Its IUPAC name is [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium.

Molecular Properties

Compound Name[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium
PubChem CID44629718
Molecular FormulaC44H52N5O7+
Molecular Weight762.93 g/mol
Exact Mass762.39
IUPAC Name[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium
SMILESCc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CCCC[NH3+])[C@H](O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/p+1/t34-,36+,37-,38+,40+/m1/s1
InChIKeyTVIIOXGKJUPSLO-XBIDFNDNSA-O
XLogP5.18
TPSA170.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium with MolForge

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Related Compounds

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
CID 59013314
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 59013125
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 44563634
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 59013284
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 59013386
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 44563629
[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58473859
[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate
CID 59013357
(2S,4R)-N-[(2S)-3-(4-aminophenyl)-1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 143584742
cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 53492983
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate
CID 25016275
[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 59013149

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium?
The IUPAC name of [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium (CID 44629718) is [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium.
What is the SMILES notation for [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium?
The canonical SMILES for [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium is Cc1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CCCC[NH3+])[C@H](O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium?
The InChIKey is TVIIOXGKJUPSLO-XBIDFNDNSA-O. The full InChI is InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/p+1/t34-,36+,37-,38+,40+/m1/s1.
What are the key properties of [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium?
[(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium has a molecular weight of 762.93 g/mol, XLogP of 5.18, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-(1,3-benzoxazol-2-yl)-6-hydroxy-5-[[(2S,4R)-4-[(4-methylphenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexyl]azanium is sourced from PubChem (CID 44629718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).