N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide

C43H56N8O5S — CID 166144449

About N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide

N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide (PubChem CID 166144449) has the molecular formula C43H56N8O5S and a molecular weight of 797.04 g/mol. Its IUPAC name is N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide
• PubChem CID: 166144449
• Molecular Formula: C43H56N8O5S
• Molecular Weight: 797.04 g/mol
• Exact Mass: 796.41
• IUPAC Name: N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide
• SMILES: CCn1c2c3c4cc(ccc41)-c1csc(n1)CC(C1(NC(C)=O)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)C1=C2CC(N2CCN(C)CC2)C=N1
• InChI: InChI=1S/C43H56N8O5S/c1-7-50-33-11-10-26-19-28(33)35-36(39(55-6)37-29(38(35)50)20-27(22-44-37)49-17-15-48(5)16-18-49)42(3,4)24-56-41(54)31-9-8-14-51(47-31)40(53)30(21-34-45-32(26)23-57-34)43(12-13-43)46-25(2)52/h10-11,19,22-23,27,30-31,36,39,47H,7-9,12-18,20-21,24H2,1-6H3,(H,46,52)/t27?,30?,31-,36?,39-/m0/s1
• InChIKey: KOKQSUNJEAEHBO-NEWVCIIFSA-N
• XLogP: 4.60
• TPSA: 133.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide?

The IUPAC name of N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide (CID 166144449) is N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide.

What is the SMILES notation for N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide?

The canonical SMILES for N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide is CCn1c2c3c4cc(ccc41)-c1csc(n1)CC(C1(NC(C)=O)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3[C@H](OC)C1=C2CC(N2CCN(C)CC2)C=N1.

What is the InChIKey of N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide?

The InChIKey is KOKQSUNJEAEHBO-NEWVCIIFSA-N. The full InChI is InChI=1S/C43H56N8O5S/c1-7-50-33-11-10-26-19-28(33)35-36(39(55-6)37-29(38(35)50)20-27(22-44-37)49-17-15-48(5)16-18-49)42(3,4)24-56-41(54)31-9-8-14-51(47-31)40(53)30(21-34-45-32(26)23-57-34)43(12-13-43)46-25(2)52/h10-11,19,22-23,27,30-31,36,39,47H,7-9,12-18,20-21,24H2,1-6H3,(H,46,52)/t27?,30?,31-,36?,39-/m0/s1.

What are the key properties of N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide?

N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide has a molecular weight of 797.04 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(10S,16S)-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),7,24(34),26,28(32),29-octaen-22-yl]cyclopropyl]acetamide is sourced from PubChem (CID 166144449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).