(1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide

C43H53N5O6 — CID 165407328

About (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide

(1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 165407328) has the molecular formula C43H53N5O6 and a molecular weight of 735.93 g/mol. Its IUPAC name is (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 165407328
• Molecular Formula: C43H53N5O6
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.40
• IUPAC Name: (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: C=NN1CCCCC(=O)OCC(C)(C)Cc2c(-c3cccnc3[C@H](C)OC)n(CC)c3ccc(cc23)-c2cc(O)cc(c2)C[C@H](NC(=O)[C@@H]2C[C@H]2C)C1=O
• InChI: InChI=1S/C43H53N5O6/c1-8-47-37-15-14-29-23-34(37)35(40(47)32-12-11-16-45-39(32)27(3)53-7)24-43(4,5)25-54-38(50)13-9-10-17-48(44-6)42(52)36(46-41(51)33-18-26(33)2)21-28-19-30(29)22-31(49)20-28/h11-12,14-16,19-20,22-23,26-27,33,36,49H,6,8-10,13,17-18,21,24-25H2,1-5,7H3,(H,46,51)/t26-,27+,33-,36+/m1/s1
• InChIKey: ZIWYPVMGTWMBAD-YTENHRSKSA-N
• XLogP: 7.23
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide (CID 165407328) is (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide is C=NN1CCCCC(=O)OCC(C)(C)Cc2c(-c3cccnc3[C@H](C)OC)n(CC)c3ccc(cc23)-c2cc(O)cc(c2)C[C@H](NC(=O)[C@@H]2C[C@H]2C)C1=O.

What is the InChIKey of (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is ZIWYPVMGTWMBAD-YTENHRSKSA-N. The full InChI is InChI=1S/C43H53N5O6/c1-8-47-37-15-14-29-23-34(37)35(40(47)32-12-11-16-45-39(32)27(3)53-7)24-43(4,5)25-54-38(50)13-9-10-17-48(44-6)42(52)36(46-41(51)33-18-26(33)2)21-28-19-30(29)22-31(49)20-28/h11-12,14-16,19-20,22-23,26-27,33,36,49H,6,8-10,13,17-18,21,24-25H2,1-5,7H3,(H,46,51)/t26-,27+,33-,36+/m1/s1.

What are the key properties of (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide?

(1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 735.93 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[(8S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-10-(methylideneamino)-9,15-dioxo-16-oxa-10,22-diazatetracyclo[18.5.2.12,6.023,27]octacosa-1(26),2,4,6(28),20,23(27),24-heptaen-8-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 165407328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).