(3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide

C53H69N7O9 — CID 170059688

About (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide

(3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide (PubChem CID 170059688) has the molecular formula C53H69N7O9 and a molecular weight of 948.17 g/mol. Its IUPAC name is (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 170059688
• Molecular Formula: C53H69N7O9
• Molecular Weight: 948.17 g/mol
• Exact Mass: 947.52
• IUPAC Name: (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@@H]1CN(C(=O)C3CC3)C[C@@H]1OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H69N7O9/c1-10-59-43-18-17-34-25-38(43)39(47(59)37-13-11-19-54-45(37)31(4)67-8)26-53(5,6)29-69-52(66)41-14-12-20-60(56-41)51(65)42(23-32-21-35(34)24-36(61)22-32)55-48(62)46(30(2)3)57(7)50(64)40-27-58(28-44(40)68-9)49(63)33-15-16-33/h11,13,17-19,21-22,24-25,30-31,33,40-42,44,46,56,61H,10,12,14-16,20,23,26-29H2,1-9H3,(H,55,62)/t31-,40+,41-,42-,44-,46?/m0/s1
• InChIKey: KLDJTCGPVQJING-CMOYTOBLSA-N
• XLogP: 5.82
• TPSA: 184.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.17
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide (CID 170059688) is (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@@H]1CN(C(=O)C3CC3)C[C@@H]1OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide?

The InChIKey is KLDJTCGPVQJING-CMOYTOBLSA-N. The full InChI is InChI=1S/C53H69N7O9/c1-10-59-43-18-17-34-25-38(43)39(47(59)37-13-11-19-54-45(37)31(4)67-8)26-53(5,6)29-69-52(66)41-14-12-20-60(56-41)51(65)42(23-32-21-35(34)24-36(61)22-32)55-48(62)46(30(2)3)57(7)50(64)40-27-58(28-44(40)68-9)49(63)33-15-16-33/h11,13,17-19,21-22,24-25,30-31,33,40-42,44,46,56,61H,10,12,14-16,20,23,26-29H2,1-9H3,(H,55,62)/t31-,40+,41-,42-,44-,46?/m0/s1.

What are the key properties of (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide?

(3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide has a molecular weight of 948.17 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(cyclopropanecarbonyl)-N-[1-[[(8S,14S)-22-ethyl-4-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]-4-methoxy-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170059688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).