N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide

C31H27N3O5S2 — CID 102494101

IUPACN-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide
SMILESO=C(NCCc1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2)c1ccccc1
InChIInChI=1S/C31H27N3O5S2/c35-31(22-6-2-1-3-7-22)32-13-12-21-10-11-27-28(14-21)37-16-24-20-41-30(34-24)18-39-26-9-5-4-8-25(26)38-17-29-33-23(15-36-27)19-40-29/h1-11,14,19-20H,12-13,15-18H2,(H,32,35)
InChIKeyHTZFMVZCFKKOTI-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.20
Rot. Bonds4

About N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide

N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide (PubChem CID 102494101) has the molecular formula C31H27N3O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide
PubChem CID102494101
Molecular FormulaC31H27N3O5S2
Molecular Weight585.71 g/mol
Exact Mass585.14
IUPAC NameN-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide
SMILESO=C(NCCc1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2)c1ccccc1
InChIInChI=1S/C31H27N3O5S2/c35-31(22-6-2-1-3-7-22)32-13-12-21-10-11-27-28(14-21)37-16-24-20-41-30(34-24)18-39-26-9-5-4-8-25(26)38-17-29-33-23(15-36-27)19-40-29/h1-11,14,19-20H,12-13,15-18H2,(H,32,35)
InChIKeyHTZFMVZCFKKOTI-UHFFFAOYSA-N
XLogP6.20
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide?
The IUPAC name of N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide (CID 102494101) is N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide?
The canonical SMILES for N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide is O=C(NCCc1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2)c1ccccc1.
What is the InChIKey of N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide?
The InChIKey is HTZFMVZCFKKOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S2/c35-31(22-6-2-1-3-7-22)32-13-12-21-10-11-27-28(14-21)37-16-24-20-41-30(34-24)18-39-26-9-5-4-8-25(26)38-17-29-33-23(15-36-27)19-40-29/h1-11,14,19-20H,12-13,15-18H2,(H,32,35).
What are the key properties of N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide?
N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide has a molecular weight of 585.71 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide is sourced from PubChem (CID 102494101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).