[2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid

C48H50FN9O12S — CID 174223931

About [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid

[2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (PubChem CID 174223931) has the molecular formula C48H50FN9O12S and a molecular weight of 996.04 g/mol. Its IUPAC name is [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid
• PubChem CID: 174223931
• Molecular Formula: C48H50FN9O12S
• Molecular Weight: 996.04 g/mol
• Exact Mass: 995.33
• IUPAC Name: [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)O)cc2)CC1
• InChI: InChI=1S/C48H50FN9O12S/c1-3-48(67)35-19-39-43-33(25-58(39)45(63)34(35)26-70-46(48)64)32(31-17-27(2)36(49)20-37(31)55-43)24-56-13-15-57(16-14-56)71(68,69)30-11-9-29(10-12-30)53-41(60)23-51-44(62)38(18-28-7-5-4-6-8-28)54-42(61)22-50-40(59)21-52-47(65)66/h4-12,17,19-20,38,52,67H,3,13-16,18,21-26H2,1-2H3,(H,50,59)(H,51,62)(H,53,60)(H,54,61)(H,65,66)/t38-,48-/m0/s1
• InChIKey: HKXAKDRNKACUBO-NUVHDLBKSA-N
• XLogP: 1.20
• TPSA: 287.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.04
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (CID 174223931) is [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)O)cc2)CC1.

What is the InChIKey of [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?

The InChIKey is HKXAKDRNKACUBO-NUVHDLBKSA-N. The full InChI is InChI=1S/C48H50FN9O12S/c1-3-48(67)35-19-39-43-33(25-58(39)45(63)34(35)26-70-46(48)64)32(31-17-27(2)36(49)20-37(31)55-43)24-56-13-15-57(16-14-56)71(68,69)30-11-9-29(10-12-30)53-41(60)23-51-44(62)38(18-28-7-5-4-6-8-28)54-42(61)22-50-40(59)21-52-47(65)66/h4-12,17,19-20,38,52,67H,3,13-16,18,21-26H2,1-2H3,(H,50,59)(H,51,62)(H,53,60)(H,54,61)(H,65,66)/t38-,48-/m0/s1.

What are the key properties of [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid?

[2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 996.04 g/mol, XLogP of 1.20, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[(2S)-1-[[2-[4-[4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]piperazin-1-yl]sulfonylanilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174223931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).