N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide

C31H32ClFN4O7 — CID 177356856

About N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide

N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide (PubChem CID 177356856) has the molecular formula C31H32ClFN4O7 and a molecular weight of 627.07 g/mol. Its IUPAC name is N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide
• PubChem CID: 177356856
• Molecular Formula: C31H32ClFN4O7
• Molecular Weight: 627.07 g/mol
• Exact Mass: 626.19
• IUPAC Name: N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide
• SMILES: CCCC(=O)N(CCO)CC(=O)NC1CCc2c(Cl)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C31H32ClFN4O7/c1-3-5-24(40)36(8-9-38)13-23(39)34-20-7-6-15-25-21(11-19(33)27(15)32)35-28-16(26(20)25)12-37-22(28)10-18-17(29(37)41)14-44-30(42)31(18,43)4-2/h10-11,20,38,43H,3-9,12-14H2,1-2H3,(H,34,39)/t20?,31-/m0/s1
• InChIKey: RMEZQMUVTQVNMO-NIWHYCETSA-N
• XLogP: 2.60
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.07
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide?

The IUPAC name of N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide (CID 177356856) is N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide.

What is the SMILES notation for N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide?

The canonical SMILES for N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide is CCCC(=O)N(CCO)CC(=O)NC1CCc2c(Cl)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide?

The InChIKey is RMEZQMUVTQVNMO-NIWHYCETSA-N. The full InChI is InChI=1S/C31H32ClFN4O7/c1-3-5-24(40)36(8-9-38)13-23(39)34-20-7-6-15-25-21(11-19(33)27(15)32)35-28-16(26(20)25)12-37-22(28)10-18-17(29(37)41)14-44-30(42)31(18,43)4-2/h10-11,20,38,43H,3-9,12-14H2,1-2H3,(H,34,39)/t20?,31-/m0/s1.

What are the key properties of N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide?

N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide has a molecular weight of 627.07 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(10S)-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]amino]-2-oxoethyl]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 177356856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).