N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide

C30H34N6O6S — CID 54737846

IUPACN-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide
SMILESO=C(NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)N1CCNCC1
InChIInChI=1S/C30H34N6O6S/c37-25-18-22(7-4-12-32-30(39)36-15-13-31-14-16-36)42-28(38)27(25)26(19-10-11-19)20-5-3-6-21(17-20)35-43(40,41)29-33-23-8-1-2-9-24(23)34-29/h1-3,5-6,8-9,17-19,26,31,35,37H,4,7,10-16H2,(H,32,39)(H,33,34)
InChIKeyFMTMTBPFLDQKED-UHFFFAOYSA-N
MW606.71 g/mol
LogP3.11
Rot. Bonds10

About N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide

N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide (PubChem CID 54737846) has the molecular formula C30H34N6O6S and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide
PubChem CID54737846
Molecular FormulaC30H34N6O6S
Molecular Weight606.71 g/mol
Exact Mass606.23
IUPAC NameN-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide
SMILESO=C(NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)N1CCNCC1
InChIInChI=1S/C30H34N6O6S/c37-25-18-22(7-4-12-32-30(39)36-15-13-31-14-16-36)42-28(38)27(25)26(19-10-11-19)20-5-3-6-21(17-20)35-43(40,41)29-33-23-8-1-2-9-24(23)34-29/h1-3,5-6,8-9,17-19,26,31,35,37H,4,7,10-16H2,(H,32,39)(H,33,34)
InChIKeyFMTMTBPFLDQKED-UHFFFAOYSA-N
XLogP3.11
TPSA169.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide (CID 54737846) is N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide is O=C(NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)c(=O)o1)N1CCNCC1.
What is the InChIKey of N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide?
The InChIKey is FMTMTBPFLDQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6S/c37-25-18-22(7-4-12-32-30(39)36-15-13-31-14-16-36)42-28(38)27(25)26(19-10-11-19)20-5-3-6-21(17-20)35-43(40,41)29-33-23-8-1-2-9-24(23)34-29/h1-3,5-6,8-9,17-19,26,31,35,37H,4,7,10-16H2,(H,32,39)(H,33,34).
What are the key properties of N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide?
N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 3.11, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[3-(1H-benzimidazol-2-ylsulfonylamino)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 54737846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).