(2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide

C49H67N7O7 — CID 165407600

About (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide

(2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 165407600) has the molecular formula C49H67N7O7 and a molecular weight of 866.12 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 165407600
• Molecular Formula: C49H67N7O7
• Molecular Weight: 866.12 g/mol
• Exact Mass: 865.51
• IUPAC Name: (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1NCC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(OC)OCC(C)(C)C2
• InChI: InChI=1S/C49H67N7O7/c1-10-55-41-14-13-32-24-36(41)37(44(55)38-26-50-17-16-33(38)27-61-8)25-49(5,6)28-63-48(62-9)39-12-11-19-56(53-39)46(59)40(22-31-20-34(32)23-35(57)21-31)52-45(58)43(29(2)3)54(7)47(60)42-30(4)15-18-51-42/h13-14,16-17,20-21,23-24,26,29-30,39-40,42-43,48,51,53,57H,10-12,15,18-19,22,25,27-28H2,1-9H3,(H,52,58)/t30-,39-,40-,42+,43-,48?/m0/s1
• InChIKey: KJBHUVUFIQWUFU-LQLMYQOBSA-N
• XLogP: 5.82
• TPSA: 159.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.12
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide (CID 165407600) is (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1NCC[C@@H]1C)C(=O)N1CCC[C@H](N1)C(OC)OCC(C)(C)C2.

What is the InChIKey of (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is KJBHUVUFIQWUFU-LQLMYQOBSA-N. The full InChI is InChI=1S/C49H67N7O7/c1-10-55-41-14-13-32-24-36(41)37(44(55)38-26-50-17-16-33(38)27-61-8)25-49(5,6)28-63-48(62-9)39-12-11-19-56(53-39)46(59)40(22-31-20-34(32)23-35(57)21-31)52-45(58)43(29(2)3)54(7)47(60)42-30(4)15-18-51-42/h13-14,16-17,20-21,23-24,26,29-30,39-40,42-43,48,51,53,57H,10-12,15,18-19,22,25,27-28H2,1-9H3,(H,52,58)/t30-,39-,40-,42+,43-,48?/m0/s1.

What are the key properties of (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide?

(2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 866.12 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-15-methoxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-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,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165407600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).