tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate

C54H72F2N12O10 — CID 176814236

About tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate (PubChem CID 176814236) has the molecular formula C54H72F2N12O10 and a molecular weight of 1087.24 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate
• PubChem CID: 176814236
• Molecular Formula: C54H72F2N12O10
• Molecular Weight: 1087.24 g/mol
• Exact Mass: 1086.55
• IUPAC Name: tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1cccc(NC(=O)CCCNc2c(NCCCCCCNC(=O)OC(C)(C)C)c(=O)c2=O)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C54H72F2N12O10/c1-5-42(70)58-25-26-62-52(76)67-51(57)61-24-13-19-41(49(74)64-30-38-39(55)28-37(69)29-40(38)56)66-50(75)46(68-31-34-15-8-9-16-35(34)32-68)33-17-12-18-36(27-33)65-43(71)20-14-23-60-45-44(47(72)48(45)73)59-21-10-6-7-11-22-63-53(77)78-54(2,3)4/h8-9,12,15-18,27-29,41,46,59-60,69H,5-7,10-11,13-14,19-26,30-32H2,1-4H3,(H,58,70)(H,63,77)(H,64,74)(H,65,71)(H,66,75)(H4,57,61,62,67,76)/t41-,46?/m1/s1
• InChIKey: YLPOEUJCUXTRGN-OMCZPUSESA-N
• XLogP: 4.37
• TPSA: 315.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.24
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate (CID 176814236) is tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1cccc(NC(=O)CCCNc2c(NCCCCCCNC(=O)OC(C)(C)C)c(=O)c2=O)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate?

The InChIKey is YLPOEUJCUXTRGN-OMCZPUSESA-N. The full InChI is InChI=1S/C54H72F2N12O10/c1-5-42(70)58-25-26-62-52(76)67-51(57)61-24-13-19-41(49(74)64-30-38-39(55)28-37(69)29-40(38)56)66-50(75)46(68-31-34-15-8-9-16-35(34)32-68)33-17-12-18-36(27-33)65-43(71)20-14-23-60-45-44(47(72)48(45)73)59-21-10-6-7-11-22-63-53(77)78-54(2,3)4/h8-9,12,15-18,27-29,41,46,59-60,69H,5-7,10-11,13-14,19-26,30-32H2,1-4H3,(H,58,70)(H,63,77)(H,64,74)(H,65,71)(H,66,75)(H4,57,61,62,67,76)/t41-,46?/m1/s1.

What are the key properties of tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate?

tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate has a molecular weight of 1087.24 g/mol, XLogP of 4.37, 29 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-[[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-4-oxobutyl]amino]-3,4-dioxocyclobuten-1-yl]amino]hexyl]carbamate is sourced from PubChem (CID 176814236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).