trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

C46H60N8O5S — CID 176804534

About trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 176804534) has the molecular formula C46H60N8O5S and a molecular weight of 837.10 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 176804534
• Molecular Formula: C46H60N8O5S
• Molecular Weight: 837.10 g/mol
• Exact Mass: 836.44
• IUPAC Name: trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1C[C@H]3CC[C@H]3[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H60N8O5S/c1-8-53-38-12-10-28-18-33(38)35(42(53)34-19-30(22-47-40(34)27(3)58-7)52-15-13-51(6)14-16-52)21-46(4,5)25-59-45(57)41-31-11-9-29(31)23-54(50-41)44(56)36(20-39-48-37(28)24-60-39)49-43(55)32-17-26(32)2/h10,12,18-19,22,24,26-27,29,31-32,36,41,50H,8-9,11,13-17,20-21,23,25H2,1-7H3,(H,49,55)/t26-,27-,29+,31+,32-,36-,41-/m0/s1
• InChIKey: AEYYENIEGWZNAY-LQEHXINVSA-N
• XLogP: 5.86
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.10
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (CID 176804534) is trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1C[C@H]3CC[C@H]3[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is AEYYENIEGWZNAY-LQEHXINVSA-N. The full InChI is InChI=1S/C46H60N8O5S/c1-8-53-38-12-10-28-18-33(38)35(42(53)34-19-30(22-47-40(34)27(3)58-7)52-15-13-51(6)14-16-52)21-46(4,5)25-59-45(57)41-31-11-9-29(31)23-54(50-41)44(56)36(20-39-48-37(28)24-60-39)49-43(55)32-17-26(32)2/h10,12,18-19,22,24,26-27,29,31-32,36,41,50H,8-9,11,13-17,20-21,23,25H2,1-7H3,(H,49,55)/t26-,27-,29+,31+,32-,36-,41-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 837.10 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,11S,14R,15S)-23-ethyl-22-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-19,19-dimethyl-8,16-dioxo-17-oxa-4-thia-9,23,29,30-tetrazahexacyclo[19.5.2.12,5.19,15.011,14.024,28]triaconta-1(27),2,5(30),21,24(28),25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).