[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

C32H38N6O5S — CID 87099857

IUPAC[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)N(OC(=O)CCNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38N6O5S/c1-32(2,3)38(44(41,42)26-9-5-4-6-10-26)43-29(39)17-20-33-30(40)23-13-15-25(16-14-23)37-21-18-24(19-22-37)34-31-35-27-11-7-8-12-28(27)36-31/h4-16,24H,17-22H2,1-3H3,(H,33,40)(H2,34,35,36)
InChIKeyRUOAUYIPHCSSNZ-UHFFFAOYSA-N
MW618.76 g/mol
LogP4.71
Rot. Bonds10

About [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 87099857) has the molecular formula C32H38N6O5S and a molecular weight of 618.76 g/mol. Its IUPAC name is [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Name[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
PubChem CID87099857
Molecular FormulaC32H38N6O5S
Molecular Weight618.76 g/mol
Exact Mass618.26
IUPAC Name[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESCC(C)(C)N(OC(=O)CCNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38N6O5S/c1-32(2,3)38(44(41,42)26-9-5-4-6-10-26)43-29(39)17-20-33-30(40)23-13-15-25(16-14-23)37-21-18-24(19-22-37)34-31-35-27-11-7-8-12-28(27)36-31/h4-16,24H,17-22H2,1-3H3,(H,33,40)(H2,34,35,36)
InChIKeyRUOAUYIPHCSSNZ-UHFFFAOYSA-N
XLogP4.71
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The IUPAC name of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (CID 87099857) is [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is CC(C)(C)N(OC(=O)CCNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The InChIKey is RUOAUYIPHCSSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5S/c1-32(2,3)38(44(41,42)26-9-5-4-6-10-26)43-29(39)17-20-33-30(40)23-13-15-25(16-14-23)37-21-18-24(19-22-37)34-31-35-27-11-7-8-12-28(27)36-31/h4-16,24H,17-22H2,1-3H3,(H,33,40)(H2,34,35,36).
What are the key properties of [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 618.76 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 87099857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).