(2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide

C54H66N6O8 — CID 170089082

About (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide

(2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide (PubChem CID 170089082) has the molecular formula C54H66N6O8 and a molecular weight of 927.16 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide
• PubChem CID: 170089082
• Molecular Formula: C54H66N6O8
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.49
• IUPAC Name: (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1c1ccccc1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H66N6O8/c1-9-59-44-22-21-38-30-41(44)42(47(59)40-20-14-25-55-45(40)34(4)66-8)31-53(5,6)32-68-52(64)54(65)24-15-26-60(57-54)50(62)43(29-35-16-13-19-37(38)28-35)56-49(61)46(33(2)3)58(7)51(63)48-39(23-27-67-48)36-17-11-10-12-18-36/h10-14,16-22,25,28,30,33-34,39,43,46,48,57,65H,9,15,23-24,26-27,29,31-32H2,1-8H3,(H,56,61)/t34-,39+,43-,46-,48+,54-/m0/s1
• InChIKey: IAIYMFKHOZZQOD-CXFVNTNZSA-N
• XLogP: 7.12
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide?

The IUPAC name of (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide (CID 170089082) is (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1c1ccccc1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide?

The InChIKey is IAIYMFKHOZZQOD-CXFVNTNZSA-N. The full InChI is InChI=1S/C54H66N6O8/c1-9-59-44-22-21-38-30-41(44)42(47(59)40-20-14-25-55-45(40)34(4)66-8)31-53(5,6)32-68-52(64)54(65)24-15-26-60(57-54)50(62)43(29-35-16-13-19-37(38)28-35)56-49(61)46(33(2)3)58(7)51(63)48-39(23-27-67-48)36-17-11-10-12-18-36/h10-14,16-22,25,28,30,33-34,39,43,46,48,57,65H,9,15,23-24,26-27,29,31-32H2,1-8H3,(H,56,61)/t34-,39+,43-,46-,48+,54-/m0/s1.

What are the key properties of (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide?

(2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide has a molecular weight of 927.16 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(2S)-1-[[(8S,14S)-22-ethyl-14-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-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-3-phenyloxolane-2-carboxamide is sourced from PubChem (CID 170089082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).