(3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C55H71N9O8S — CID 176749486

About (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

(3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 176749486) has the molecular formula C55H71N9O8S and a molecular weight of 1018.29 g/mol. Its IUPAC name is (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 176749486
• Molecular Formula: C55H71N9O8S
• Molecular Weight: 1018.29 g/mol
• Exact Mass: 1017.51
• IUPAC Name: (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: C[C@@H]1OC[C@H](C)OCCn2c(c3c4cc(ccc42)-c2csc(n2)[C@@H](N2CC4(COC4)C2)[C@H](NC(=O)C24CC(C2)[C@H](C)O4)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)-c2cc(N3CCN(C4CC4)CC3)cnc21
• InChI: InChI=1S/C55H71N9O8S/c1-32-25-70-34(3)45-40(20-38(24-56-45)61-15-13-60(14-16-61)37-9-10-37)47-41-23-53(4,5)29-71-51(66)42-7-6-12-64(59-42)50(65)46(58-52(67)55-21-36(22-55)33(2)72-55)48(62-27-54(28-62)30-68-31-54)49-57-43(26-73-49)35-8-11-44(39(41)19-35)63(47)17-18-69-32/h8,11,19-20,24,26,32-34,36-37,42,46,48,59H,6-7,9-10,12-18,21-23,25,27-31H2,1-5H3,(H,58,67)/t32-,33-,34-,36?,42-,46-,48-,55?/m0/s1
• InChIKey: AWYZQPUXAVYFHE-QFUZTXBQSA-N
• XLogP: 5.65
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 176749486) is (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is C[C@@H]1OC[C@H](C)OCCn2c(c3c4cc(ccc42)-c2csc(n2)[C@@H](N2CC4(COC4)C2)[C@H](NC(=O)C24CC(C2)[C@H](C)O4)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)-c2cc(N3CCN(C4CC4)CC3)cnc21.

What is the InChIKey of (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is AWYZQPUXAVYFHE-QFUZTXBQSA-N. The full InChI is InChI=1S/C55H71N9O8S/c1-32-25-70-34(3)45-40(20-38(24-56-45)61-15-13-60(14-16-61)37-9-10-37)47-41-23-53(4,5)29-71-51(66)42-7-6-12-64(59-42)50(65)46(58-52(67)55-21-36(22-55)33(2)72-55)48(62-27-54(28-62)30-68-31-54)49-57-43(26-73-49)35-8-11-44(39(41)19-35)63(47)17-18-69-32/h8,11,19-20,24,26,32-34,36-37,42,46,48,59H,6-7,9-10,12-18,21-23,25,27-31H2,1-5H3,(H,58,67)/t32-,33-,34-,36?,42-,46-,48-,55?/m0/s1.

What are the key properties of (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

(3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 1018.29 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(9S,12S,25S,26S,32S)-5-(4-cyclopropylpiperazin-1-yl)-9,12,36,36-tetramethyl-25-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-27,33-dioxo-10,13,34-trioxa-23-thia-7,16,28,40,41-pentazaheptacyclo[18.17.2.121,24.128,32.02,16.03,8.017,38]hentetraconta-1,3(8),4,6,17(38),18,20(39),21,24(41)-nonaen-26-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 176749486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).