2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide

C31H34FN5O7 — CID 166997989

About 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide

2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide (PubChem CID 166997989) has the molecular formula C31H34FN5O7 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide
• PubChem CID: 166997989
• Molecular Formula: C31H34FN5O7
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCNC(=O)CNC(C)(C)C)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O
• InChI: InChI=1S/C31H34FN5O7/c1-14-15-5-6-20(35-24(39)12-43-13-33-23(38)9-34-31(2,3)4)26-17-10-37-22(27(17)36-21(25(15)26)8-19(14)32)7-16-18(29(37)41)11-44-30(42)28(16)40/h7-8,20,28,34,40H,5-6,9-13H2,1-4H3,(H,33,38)(H,35,39)/t20-,28-/m0/s1
• InChIKey: OUROFAFXASJOPR-MMTVBGGISA-N
• XLogP: 1.54
• TPSA: 160.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide?

The IUPAC name of 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide (CID 166997989) is 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide.

What is the SMILES notation for 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide?

The canonical SMILES for 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCNC(=O)CNC(C)(C)C)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O.

What is the InChIKey of 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide?

The InChIKey is OUROFAFXASJOPR-MMTVBGGISA-N. The full InChI is InChI=1S/C31H34FN5O7/c1-14-15-5-6-20(35-24(39)12-43-13-33-23(38)9-34-31(2,3)4)26-17-10-37-22(27(17)36-21(25(15)26)8-19(14)32)7-16-18(29(37)41)11-44-30(42)28(16)40/h7-8,20,28,34,40H,5-6,9-13H2,1-4H3,(H,33,38)(H,35,39)/t20-,28-/m0/s1.

What are the key properties of 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide?

2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide has a molecular weight of 607.64 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylamino)-N-[[2-[[(10S,23S)-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]methyl]acetamide is sourced from PubChem (CID 166997989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).