tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C60H69FN10O14 — CID 134342770

About tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 134342770) has the molecular formula C60H69FN10O14 and a molecular weight of 1173.27 g/mol. Its IUPAC name is tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 134342770
• Molecular Formula: C60H69FN10O14
• Molecular Weight: 1173.27 g/mol
• Exact Mass: 1172.50
• IUPAC Name: tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]21OC1C
• InChI: InChI=1S/C60H69FN10O14/c1-32-35-18-19-40(52-36-30-71-44(53(36)69-42(51(35)52)26-39(32)61)25-38-37(56(71)80)31-83-57(81)60(38)33(2)84-60)66-48(75)29-65-55(79)43(24-34-14-8-6-9-15-34)68-47(74)28-63-46(73)27-64-54(78)41(16-11-12-22-62-58(82)85-59(3,4)5)67-45(72)17-10-7-13-23-70-49(76)20-21-50(70)77/h6,8-9,14-15,20-21,25-26,33,40-41,43H,7,10-13,16-19,22-24,27-31H2,1-5H3,(H,62,82)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,68,74)/t33?,40-,41?,43-,60-/m0/s1
• InChIKey: AGNCZCQEOIKTHF-PJHHYVTNSA-N
• XLogP: 2.39
• TPSA: 324.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.27
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 134342770) is tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]21OC1C.

What is the InChIKey of tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The InChIKey is AGNCZCQEOIKTHF-PJHHYVTNSA-N. The full InChI is InChI=1S/C60H69FN10O14/c1-32-35-18-19-40(52-36-30-71-44(53(36)69-42(51(35)52)26-39(32)61)25-38-37(56(71)80)31-83-57(81)60(38)33(2)84-60)66-48(75)29-65-55(79)43(24-34-14-8-6-9-15-34)68-47(74)28-63-46(73)27-64-54(78)41(16-11-12-22-62-58(82)85-59(3,4)5)67-45(72)17-10-7-13-23-70-49(76)20-21-50(70)77/h6,8-9,14-15,20-21,25-26,33,40-41,43H,7,10-13,16-19,22-24,27-31H2,1-5H3,(H,62,82)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,68,74)/t33?,40-,41?,43-,60-/m0/s1.

What are the key properties of tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1173.27 g/mol, XLogP of 2.39, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10R,23S)-18-fluoro-3',19-dimethyl-5,9-dioxospiro[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)-heptaene-10,2'-oxirane]-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 134342770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).