(2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide

C33H39FN4O6 — CID 171574541

About (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide

(2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide (PubChem CID 171574541) has the molecular formula C33H39FN4O6 and a molecular weight of 606.70 g/mol. Its IUPAC name is (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide
• PubChem CID: 171574541
• Molecular Formula: C33H39FN4O6
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.29
• IUPAC Name: (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CN(C)C)OC(C)(C)C)CC3
• InChI: InChI=1S/C33H39FN4O6/c1-8-33(42)20-11-24-28-18(13-38(24)30(40)19(20)15-43-31(33)41)27-22(36-29(39)25(14-37(6)7)44-32(3,4)5)10-9-17-16(2)21(34)12-23(35-28)26(17)27/h11-12,22,25,42H,8-10,13-15H2,1-7H3,(H,36,39)/t22-,25-,33-/m0/s1
• InChIKey: KDIWAFNGPKCTSO-WWZIMTMGSA-N
• XLogP: 3.38
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide?

The IUPAC name of (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide (CID 171574541) is (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide.

What is the SMILES notation for (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide?

The canonical SMILES for (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CN(C)C)OC(C)(C)C)CC3.

What is the InChIKey of (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide?

The InChIKey is KDIWAFNGPKCTSO-WWZIMTMGSA-N. The full InChI is InChI=1S/C33H39FN4O6/c1-8-33(42)20-11-24-28-18(13-38(24)30(40)19(20)15-43-31(33)41)27-22(36-29(39)25(14-37(6)7)44-32(3,4)5)10-9-17-16(2)21(34)12-23(35-28)26(17)27/h11-12,22,25,42H,8-10,13-15H2,1-7H3,(H,36,39)/t22-,25-,33-/m0/s1.

What are the key properties of (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide?

(2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide has a molecular weight of 606.70 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(dimethylamino)-N-[(10S,23S)-10-ethyl-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]-2-[(2-methylpropan-2-yl)oxy]propanamide is sourced from PubChem (CID 171574541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).