1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide

C30H37N5O6S — CID 11989151

IUPAC1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCOc2ccc3cc(CNc4nc5ccccc5n4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)sc3c2)CC1
InChIInChI=1S/C30H37N5O6S/c31-28(39)18-8-11-34(12-9-18)10-3-13-40-20-7-6-19-14-21(42-25(19)15-20)16-32-30-33-22-4-1-2-5-23(22)35(30)29-27(38)26(37)24(17-36)41-29/h1-2,4-7,14-15,18,24,26-27,29,36-38H,3,8-13,16-17H2,(H2,31,39)(H,32,33)/t24-,26-,27-,29-/m1/s1
InChIKeyPUMDYDYNCJHBSY-UNXBZVTQSA-N
MW595.72 g/mol
LogP2.44
Rot. Bonds11

About 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide

1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide (PubChem CID 11989151) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide
PubChem CID11989151
Molecular FormulaC30H37N5O6S
Molecular Weight595.72 g/mol
Exact Mass595.25
IUPAC Name1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCOc2ccc3cc(CNc4nc5ccccc5n4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)sc3c2)CC1
InChIInChI=1S/C30H37N5O6S/c31-28(39)18-8-11-34(12-9-18)10-3-13-40-20-7-6-19-14-21(42-25(19)15-20)16-32-30-33-22-4-1-2-5-23(22)35(30)29-27(38)26(37)24(17-36)41-29/h1-2,4-7,14-15,18,24,26-27,29,36-38H,3,8-13,16-17H2,(H2,31,39)(H,32,33)/t24-,26-,27-,29-/m1/s1
InChIKeyPUMDYDYNCJHBSY-UNXBZVTQSA-N
XLogP2.44
TPSA155.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-7-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989150
(2R,3R,4S,5R)-2-[2-[[6-[3-[2-hydroxyethyl(methyl)amino]propoxy]-1-benzofuran-2-yl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989023
(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989395
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460484
1-[3-[5-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-methylamino]-2-phenylphenoxy]propyl]piperidine-4-carboxamide
CID 67541638
(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139758939
[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
CID 70996687
1-[3-(4-tert-butylphenoxy)propyl]piperidine-4-carboxamide
CID 9443262
1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide (CID 11989151) is 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCCOc2ccc3cc(CNc4nc5ccccc5n4[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)sc3c2)CC1.
What is the InChIKey of 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide?
The InChIKey is PUMDYDYNCJHBSY-UNXBZVTQSA-N. The full InChI is InChI=1S/C30H37N5O6S/c31-28(39)18-8-11-34(12-9-18)10-3-13-40-20-7-6-19-14-21(42-25(19)15-20)16-32-30-33-22-4-1-2-5-23(22)35(30)29-27(38)26(37)24(17-36)41-29/h1-2,4-7,14-15,18,24,26-27,29,36-38H,3,8-13,16-17H2,(H2,31,39)(H,32,33)/t24-,26-,27-,29-/m1/s1.
What are the key properties of 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide?
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 2.44, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 11989151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).