(Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C53H59FN10O16 — CID 170214787

About (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 170214787) has the molecular formula C53H59FN10O16 and a molecular weight of 1111.11 g/mol. Its IUPAC name is (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 170214787
• Molecular Formula: C53H59FN10O16
• Molecular Weight: 1111.11 g/mol
• Exact Mass: 1110.41
• IUPAC Name: (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](C)OCNC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)NC(=O)/C=C\C(=O)O)CC3
• InChI: InChI=1S/C53H59FN10O16/c1-4-53(78)32-16-38-47-30(23-64(38)51(76)31(32)24-79-52(53)77)46-34(13-11-29-26(2)33(54)17-36(62-47)45(29)46)63-48(73)27(3)80-25-59-41(67)20-57-49(74)35(12-10-28-8-6-5-7-9-28)60-42(68)21-56-40(66)19-58-50(75)37(18-55-22-44(71)72)61-39(65)14-15-43(69)70/h5-9,14-17,27,34-35,37,55,78H,4,10-13,18-25H2,1-3H3,(H,56,66)(H,57,74)(H,58,75)(H,59,67)(H,60,68)(H,61,65)(H,63,73)(H,69,70)(H,71,72)/b15-14-/t27-,34-,35-,37+,53-/m0/s1
• InChIKey: WAHRYYCOGQQEJF-QNIHGYCOSA-N
• XLogP: -1.62
• TPSA: 380.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.11
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 170214787) is (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](C)OCNC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)NC(=O)/C=C\C(=O)O)CC3.

What is the InChIKey of (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is WAHRYYCOGQQEJF-QNIHGYCOSA-N. The full InChI is InChI=1S/C53H59FN10O16/c1-4-53(78)32-16-38-47-30(23-64(38)51(76)31(32)24-79-52(53)77)46-34(13-11-29-26(2)33(54)17-36(62-47)45(29)46)63-48(73)27(3)80-25-59-41(67)20-57-49(74)35(12-10-28-8-6-5-7-9-28)60-42(68)21-56-40(66)19-58-50(75)37(18-55-22-44(71)72)61-39(65)14-15-43(69)70/h5-9,14-17,27,34-35,37,55,78H,4,10-13,18-25H2,1-3H3,(H,56,66)(H,57,74)(H,58,75)(H,59,67)(H,60,68)(H,61,65)(H,63,73)(H,69,70)(H,71,72)/b15-14-/t27-,34-,35-,37+,53-/m0/s1.

What are the key properties of (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?

(Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 1111.11 g/mol, XLogP of -1.62, 25 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[(2R)-3-(carboxymethylamino)-1-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 170214787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).