[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C23H29N5O6S — CID 154323246

IUPAC[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNc1nc2ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O)OC3CCCC3)cc2[nH]1
InChIInChI=1S/C23H29N5O6S/c24-22-25-18-11-10-17(13-19(18)26-22)35(32,33)28(34-16-8-4-5-9-16)14-21(29)20(27-23(30)31)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,20-21,27,29H,4-5,8-9,12,14H2,(H,30,31)(H3,24,25,26)/t20-,21+/m0/s1
InChIKeyVXAWHHLNXBQNDG-LEWJYISDSA-N
MW503.58 g/mol
LogP2.25
Rot. Bonds10

About [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 154323246) has the molecular formula C23H29N5O6S and a molecular weight of 503.58 g/mol. Its IUPAC name is [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID154323246
Molecular FormulaC23H29N5O6S
Molecular Weight503.58 g/mol
Exact Mass503.18
IUPAC Name[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNc1nc2ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O)OC3CCCC3)cc2[nH]1
InChIInChI=1S/C23H29N5O6S/c24-22-25-18-11-10-17(13-19(18)26-22)35(32,33)28(34-16-8-4-5-9-16)14-21(29)20(27-23(30)31)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,20-21,27,29H,4-5,8-9,12,14H2,(H,30,31)(H3,24,25,26)/t20-,21+/m0/s1
InChIKeyVXAWHHLNXBQNDG-LEWJYISDSA-N
XLogP2.25
TPSA170.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997120
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57123161
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 58683447
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 154323246) is [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is Nc1nc2ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O)OC3CCCC3)cc2[nH]1.
What is the InChIKey of [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is VXAWHHLNXBQNDG-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29N5O6S/c24-22-25-18-11-10-17(13-19(18)26-22)35(32,33)28(34-16-8-4-5-9-16)14-21(29)20(27-23(30)31)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,20-21,27,29H,4-5,8-9,12,14H2,(H,30,31)(H3,24,25,26)/t20-,21+/m0/s1.
What are the key properties of [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 503.58 g/mol, XLogP of 2.25, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 154323246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).