trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

C44H60N10O5 — CID 162762860

About trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 162762860) has the molecular formula C44H60N10O5 and a molecular weight of 809.03 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 162762860
• Molecular Formula: C44H60N10O5
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.47
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(nn1C)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H60N10O5/c1-9-53-36-13-12-28-20-31(36)33(39(53)32-21-29(24-45-38(32)27(3)58-8)52-17-15-50(6)16-18-52)23-44(4,5)25-59-43(57)34-11-10-14-54(48-34)42(56)35(46-41(55)30-19-26(30)2)22-37-47-40(28)51(7)49-37/h12-13,20-21,24,26-27,30,34-35,48H,9-11,14-19,22-23,25H2,1-8H3,(H,46,55)/t26-,27-,30-,34-,35-/m0/s1
• InChIKey: YERUWSKNFWUJPM-JYQNNKODSA-N
• XLogP: 4.28
• TPSA: 151.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (CID 162762860) is trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(nn1C)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is YERUWSKNFWUJPM-JYQNNKODSA-N. The full InChI is InChI=1S/C44H60N10O5/c1-9-53-36-13-12-28-20-31(36)33(39(53)32-21-29(24-45-38(32)27(3)58-8)52-17-15-50(6)16-18-52)23-44(4,5)25-59-43(57)34-11-10-14-54(48-34)42(56)35(46-41(55)30-19-26(30)2)22-37-47-40(28)51(7)49-37/h12-13,20-21,24,26-27,30,34-35,48H,9-11,14-19,22-23,25H2,1-8H3,(H,46,55)/t26-,27-,30-,34-,35-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 809.03 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 162762860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).