tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C60H69FN10O17 — CID 176639194

About tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 176639194) has the molecular formula C60H69FN10O17 and a molecular weight of 1221.26 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 176639194
• Molecular Formula: C60H69FN10O17
• Molecular Weight: 1221.26 g/mol
• Exact Mass: 1220.48
• IUPAC Name: tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C60H69FN10O17/c1-9-60(84)36-20-41-52-34(25-70(41)55(81)35(36)28-86-56(60)82)51-38(16-15-33-31(2)37(61)21-39(68-52)50(33)51)66-46(75)29-85-30-65-44(73)23-63-53(79)40(19-32-13-11-10-12-14-32)67-45(74)24-62-43(72)22-64-54(80)42(71-47(76)17-18-48(71)77)26-69(57(83)88-59(6,7)8)27-49(78)87-58(3,4)5/h10-14,17-18,20-21,38,40,42,84H,9,15-16,19,22-30H2,1-8H3,(H,62,72)(H,63,79)(H,64,80)(H,65,73)(H,66,75)(H,67,74)/t38-,40+,42+,60+/m1/s1
• InChIKey: NCYFTIHYWFMKHP-XJHIDLTJSA-N
• XLogP: 0.67
• TPSA: 358.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.26
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 176639194) is tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is NCYFTIHYWFMKHP-XJHIDLTJSA-N. The full InChI is InChI=1S/C60H69FN10O17/c1-9-60(84)36-20-41-52-34(25-70(41)55(81)35(36)28-86-56(60)82)51-38(16-15-33-31(2)37(61)21-39(68-52)50(33)51)66-46(75)29-85-30-65-44(73)23-63-53(79)40(19-32-13-11-10-12-14-32)67-45(74)24-62-43(72)22-64-54(80)42(71-47(76)17-18-48(71)77)26-69(57(83)88-59(6,7)8)27-49(78)87-58(3,4)5/h10-14,17-18,20-21,38,40,42,84H,9,15-16,19,22-30H2,1-8H3,(H,62,72)(H,63,79)(H,64,80)(H,65,73)(H,66,75)(H,67,74)/t38-,40+,42+,60+/m1/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 1221.26 g/mol, XLogP of 0.67, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 176639194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).