(2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide

C36H33FN6O9 — CID 170194013

About (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide

(2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide (PubChem CID 170194013) has the molecular formula C36H33FN6O9 and a molecular weight of 712.69 g/mol. Its IUPAC name is (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide
• PubChem CID: 170194013
• Molecular Formula: C36H33FN6O9
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.23
• IUPAC Name: (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CCC4NC(=O)COCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)N=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@H]2O
• InChI: InChI=1S/C36H33FN6O9/c1-17-19-7-8-24(40-29(45)15-51-16-39-28(44)12-38-34(47)26(42-50)9-18-5-3-2-4-6-18)31-21-13-43-27(32(21)41-25(30(19)31)11-23(17)37)10-20-22(35(43)48)14-52-36(49)33(20)46/h2-6,10-11,24,26,33,46H,7-9,12-16H2,1H3,(H,38,47)(H,39,44)(H,40,45)/t24?,26-,33-/m1/s1
• InChIKey: WGUULJNECRVBKU-BJRZZRGFSA-N
• XLogP: 1.65
• TPSA: 207.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide?

The IUPAC name of (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide (CID 170194013) is (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide is Cc1c(F)cc2nc3c(c4c2c1CCC4NC(=O)COCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)N=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@H]2O.

What is the InChIKey of (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide?

The InChIKey is WGUULJNECRVBKU-BJRZZRGFSA-N. The full InChI is InChI=1S/C36H33FN6O9/c1-17-19-7-8-24(40-29(45)15-51-16-39-28(44)12-38-34(47)26(42-50)9-18-5-3-2-4-6-18)31-21-13-43-27(32(21)41-25(30(19)31)11-23(17)37)10-20-22(35(43)48)14-52-36(49)33(20)46/h2-6,10-11,24,26,33,46H,7-9,12-16H2,1H3,(H,38,47)(H,39,44)(H,40,45)/t24?,26-,33-/m1/s1.

What are the key properties of (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide?

(2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide has a molecular weight of 712.69 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[2-[[(10R)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-2-nitroso-3-phenylpropanamide is sourced from PubChem (CID 170194013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).