N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide

C48H46N12O4S4 — CID 137286303

About N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide

N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide (PubChem CID 137286303) has the molecular formula C48H46N12O4S4 and a molecular weight of 983.24 g/mol. Its IUPAC name is N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide
• PubChem CID: 137286303
• Molecular Formula: C48H46N12O4S4
• Molecular Weight: 983.24 g/mol
• Exact Mass: 982.26
• IUPAC Name: N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide
• SMILES: CC(=O)NCCSc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SCCNC(C)=O)cc41)-c1cc(SCCNC(C)=O)ccc1-3)c1cc(SCCNC(C)=O)ccc21
• InChI: InChI=1S/C48H46N12O4S4/c1-25(61)49-13-17-65-29-5-9-33-37(21-29)45-54-41(33)53-42-34-10-6-30(66-18-14-50-26(2)62)22-38(34)46(55-42)57-44-36-12-8-32(68-20-16-52-28(4)64)24-40(36)48(59-44)60-47-39-23-31(67-19-15-51-27(3)63)7-11-35(39)43(56-45)58-47/h5-12,21-24H,13-20H2,1-4H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H2,53,54,55,56,57,58,59,60)
• InChIKey: RFBPKJCNHKUPPD-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 225.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.24
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide?

The IUPAC name of N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide (CID 137286303) is N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide?

The canonical SMILES for N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide is CC(=O)NCCSc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SCCNC(C)=O)cc41)-c1cc(SCCNC(C)=O)ccc1-3)c1cc(SCCNC(C)=O)ccc21.

What is the InChIKey of N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide?

The InChIKey is RFBPKJCNHKUPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N12O4S4/c1-25(61)49-13-17-65-29-5-9-33-37(21-29)45-54-41(33)53-42-34-10-6-30(66-18-14-50-26(2)62)22-38(34)46(55-42)57-44-36-12-8-32(68-20-16-52-28(4)64)24-40(36)48(59-44)60-47-39-23-31(67-19-15-51-27(3)63)7-11-35(39)43(56-45)58-47/h5-12,21-24H,13-20H2,1-4H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H2,53,54,55,56,57,58,59,60).

What are the key properties of N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide?

N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide has a molecular weight of 983.24 g/mol, XLogP of 7.78, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[16,25,33-tris(2-acetamidoethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 137286303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).