(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid

C48H56N6O8 — CID 67530904

IUPAC(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@@](CCC(=O)O)(NC(=O)OCc5ccccc5)C(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C48H56N6O8/c1-46(2,3)48(26-25-40(55)56,54-45(59)61-30-34-15-11-8-12-16-34)43-51-36-22-20-32(28-39(36)52-43)18-17-31-19-21-35-38(27-31)50-42(49-35)37(23-24-41(57)62-47(4,5)6)53-44(58)60-29-33-13-9-7-10-14-33/h7-16,19-22,27-28,37H,17-18,23-26,29-30H2,1-6H3,(H,49,50)(H,51,52)(H,53,58)(H,54,59)(H,55,56)/t37-,48+/m0/s1
InChIKeyXXWCLOVQWWYUST-XOCJQASRSA-N
MW845.01 g/mol
LogP9.35
Rot. Bonds17

About (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid

(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 67530904) has the molecular formula C48H56N6O8 and a molecular weight of 845.01 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID67530904
Molecular FormulaC48H56N6O8
Molecular Weight845.01 g/mol
Exact Mass844.42
IUPAC Name(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@@](CCC(=O)O)(NC(=O)OCc5ccccc5)C(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C48H56N6O8/c1-46(2,3)48(26-25-40(55)56,54-45(59)61-30-34-15-11-8-12-16-34)43-51-36-22-20-32(28-39(36)52-43)18-17-31-19-21-35-38(27-31)50-42(49-35)37(23-24-41(57)62-47(4,5)6)53-44(58)60-29-33-13-9-7-10-14-33/h7-16,19-22,27-28,37H,17-18,23-26,29-30H2,1-6H3,(H,49,50)(H,51,52)(H,53,58)(H,54,59)(H,55,56)/t37-,48+/m0/s1
InChIKeyXXWCLOVQWWYUST-XOCJQASRSA-N
XLogP9.35
TPSA197.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
CID 67530809
benzyl-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-[6-[2-[2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 67530174
benzyl-[(1S)-3-(dimethylamino)-1-[6-[2-[2-[(1S)-3-(dimethylamino)-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-3-oxopropyl]carbamic acid
CID 67530347
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid (CID 67530904) is (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CCc3ccc4nc([C@@](CCC(=O)O)(NC(=O)OCc5ccccc5)C(C)(C)C)[nH]c4c3)cc2[nH]1.
What is the InChIKey of (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is XXWCLOVQWWYUST-XOCJQASRSA-N. The full InChI is InChI=1S/C48H56N6O8/c1-46(2,3)48(26-25-40(55)56,54-45(59)61-30-34-15-11-8-12-16-34)43-51-36-22-20-32(28-39(36)52-43)18-17-31-19-21-35-38(27-31)50-42(49-35)37(23-24-41(57)62-47(4,5)6)53-44(58)60-29-33-13-9-7-10-14-33/h7-16,19-22,27-28,37H,17-18,23-26,29-30H2,1-6H3,(H,49,50)(H,51,52)(H,53,58)(H,54,59)(H,55,56)/t37-,48+/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid?
(4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 845.01 g/mol, XLogP of 9.35, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-[6-[2-[2-[(1S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(phenylmethoxycarbonylamino)butyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 67530904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).