2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide

C33H35ClFN5O8 — CID 177356876

About 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide

2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide (PubChem CID 177356876) has the molecular formula C33H35ClFN5O8 and a molecular weight of 684.12 g/mol. Its IUPAC name is 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide.

Molecular Properties

• Compound Name: 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide
• PubChem CID: 177356876
• Molecular Formula: C33H35ClFN5O8
• Molecular Weight: 684.12 g/mol
• Exact Mass: 683.22
• IUPAC Name: 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CN(CCN(CCO)C(C)=O)C(C)=O)CC3
• InChI: InChI=1S/C33H35ClFN5O8/c1-4-33(47)21-11-25-30-19(13-40(25)31(45)20(21)15-48-32(33)46)28-23(6-5-18-27(28)24(37-30)12-22(35)29(18)34)36-26(44)14-39(17(3)43)8-7-38(9-10-41)16(2)42/h11-12,23,41,47H,4-10,13-15H2,1-3H3,(H,36,44)/t23-,33-/m0/s1
• InChIKey: DCJJNEMGEJXSON-WYOOIXGGSA-N
• XLogP: 1.66
• TPSA: 171.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.12
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide?

The IUPAC name of 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide (CID 177356876) is 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide.

What is the SMILES notation for 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide?

The canonical SMILES for 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(Cl)c3c1c2[C@@H](NC(=O)CN(CCN(CCO)C(C)=O)C(C)=O)CC3.

What is the InChIKey of 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide?

The InChIKey is DCJJNEMGEJXSON-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H35ClFN5O8/c1-4-33(47)21-11-25-30-19(13-40(25)31(45)20(21)15-48-32(33)46)28-23(6-5-18-27(28)24(37-30)12-22(35)29(18)34)36-26(44)14-39(17(3)43)8-7-38(9-10-41)16(2)42/h11-12,23,41,47H,4-10,13-15H2,1-3H3,(H,36,44)/t23-,33-/m0/s1.

What are the key properties of 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide?

2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide has a molecular weight of 684.12 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl-[2-[acetyl(2-hydroxyethyl)amino]ethyl]amino]-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-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]acetamide is sourced from PubChem (CID 177356876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).