N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane

C50H74N8O13S2 — CID 160932056

IUPACN-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc(N)c(N)c1.CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc2nc[nH]c2c1.CCOC(OCC)OCC
InChIInChI=1S/C22H28N4O5S.C21H30N4O5S.C7H16O3/c1-15(2)31-26(32(29,30)18-9-10-19-20(12-18)24-14-23-19)13-22(28)21(25-16(3)27)11-17-7-5-4-6-8-17;1-14(2)30-25(31(28,29)17-9-10-18(22)19(23)12-17)13-21(27)20(24-15(3)26)11-16-7-5-4-6-8-16;1-4-8-7(9-5-2)10-6-3/h4-10,12,14-15,21-22,28H,11,13H2,1-3H3,(H,23,24)(H,25,27);4-10,12,14,20-21,27H,11,13,22-23H2,1-3H3,(H,24,26);7H,4-6H2,1-3H3/t21-,22+;20-,21+;/m00./s1
InChIKeySTJUYALRUKLXKU-KOAJXXNPSA-N
MW1059.32 g/mol
LogP4.67
Rot. Bonds26

About N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane

N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane (PubChem CID 160932056) has the molecular formula C50H74N8O13S2 and a molecular weight of 1059.32 g/mol. Its IUPAC name is N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane.

Molecular Properties

Compound NameN-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane
PubChem CID160932056
Molecular FormulaC50H74N8O13S2
Molecular Weight1059.32 g/mol
Exact Mass1058.48
IUPAC NameN-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc(N)c(N)c1.CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc2nc[nH]c2c1.CCOC(OCC)OCC
InChIInChI=1S/C22H28N4O5S.C21H30N4O5S.C7H16O3/c1-15(2)31-26(32(29,30)18-9-10-19-20(12-18)24-14-23-19)13-22(28)21(25-16(3)27)11-17-7-5-4-6-8-17;1-14(2)30-25(31(28,29)17-9-10-18(22)19(23)12-17)13-21(27)20(24-15(3)26)11-16-7-5-4-6-8-16;1-4-8-7(9-5-2)10-6-3/h4-10,12,14-15,21-22,28H,11,13H2,1-3H3,(H,23,24)(H,25,27);4-10,12,14,20-21,27H,11,13,22-23H2,1-3H3,(H,24,26);7H,4-6H2,1-3H3/t21-,22+;20-,21+;/m00./s1
InChIKeySTJUYALRUKLXKU-KOAJXXNPSA-N
XLogP4.67
TPSA300.29 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.32
LogP ≤ 54.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59886309
1,3-thiazol-5-ylmethyl N-[4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 11753275
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740968
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 91193224
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
CID 70318787
benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57066506
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane?
The IUPAC name of N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane (CID 160932056) is N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane.
What is the SMILES notation for N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane?
The canonical SMILES for N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc(N)c(N)c1.CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1ccc2nc[nH]c2c1.CCOC(OCC)OCC.
What is the InChIKey of N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane?
The InChIKey is STJUYALRUKLXKU-KOAJXXNPSA-N. The full InChI is InChI=1S/C22H28N4O5S.C21H30N4O5S.C7H16O3/c1-15(2)31-26(32(29,30)18-9-10-19-20(12-18)24-14-23-19)13-22(28)21(25-16(3)27)11-17-7-5-4-6-8-17;1-14(2)30-25(31(28,29)17-9-10-18(22)19(23)12-17)13-21(27)20(24-15(3)26)11-16-7-5-4-6-8-16;1-4-8-7(9-5-2)10-6-3/h4-10,12,14-15,21-22,28H,11,13H2,1-3H3,(H,23,24)(H,25,27);4-10,12,14,20-21,27H,11,13,22-23H2,1-3H3,(H,24,26);7H,4-6H2,1-3H3/t21-,22+;20-,21+;/m00./s1.
What are the key properties of N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane?
N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane has a molecular weight of 1059.32 g/mol, XLogP of 4.67, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(propan-2-yloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;N-[(2S,3R)-4-[(3,4-diaminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;diethoxymethoxyethane is sourced from PubChem (CID 160932056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).