N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide

C51H67N7O7 — CID 170085068

About N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide

N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 170085068) has the molecular formula C51H67N7O7 and a molecular weight of 890.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide
• PubChem CID: 170085068
• Molecular Formula: C51H67N7O7
• Molecular Weight: 890.14 g/mol
• Exact Mass: 889.51
• IUPAC Name: N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CC3CC1CN3)C(=O)N1CCC[C@@](C)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N7O7/c1-10-57-42-15-14-32-24-39(42)40(45(57)37-13-11-17-52-43(37)30(4)64-9)26-50(5,6)28-65-49(63)51(7)16-12-18-58(55-51)48(62)41(21-31-19-33(32)23-36(59)20-31)54-46(60)44(29(2)3)56(8)47(61)38-25-35-22-34(38)27-53-35/h11,13-15,17,19-20,23-24,29-30,34-35,38,41,44,53,55,59H,10,12,16,18,21-22,25-28H2,1-9H3,(H,54,60)/t30-,34?,35?,38?,41-,44-,51+/m0/s1
• InChIKey: SHHHUOGUOZXTPU-JPYBKEBKSA-N
• XLogP: 6.32
• TPSA: 167.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.14
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide (CID 170085068) is N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CC3CC1CN3)C(=O)N1CCC[C@@](C)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide?

The InChIKey is SHHHUOGUOZXTPU-JPYBKEBKSA-N. The full InChI is InChI=1S/C51H67N7O7/c1-10-57-42-15-14-32-24-39(42)40(45(57)37-13-11-17-52-43(37)30(4)64-9)26-50(5,6)28-65-49(63)51(7)16-12-18-58(55-51)48(62)41(21-31-19-33(32)23-36(59)20-31)54-46(60)44(29(2)3)56(8)47(61)38-25-35-22-34(38)27-53-35/h11,13-15,17,19-20,23-24,29-30,34-35,38,41,44,53,55,59H,10,12,16,18,21-22,25-28H2,1-9H3,(H,54,60)/t30-,34?,35?,38?,41-,44-,51+/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide?

N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 890.14 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14,18,18-trimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 170085068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).