tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate

C49H69F2N11O8 — CID 176814232

IUPACtert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C49H69F2N11O8/c1-5-41(64)55-25-26-57-47(68)61-46(52)56-22-13-19-40(44(66)59-29-35-37(50)27-34(63)28-38(35)51)60-45(67)43(32-15-8-6-9-16-32)62-30-33-17-12-18-39(36(33)31-62)53-23-14-24-54-42(65)20-10-7-11-21-58-48(69)70-49(2,3)4/h6,8-9,12,15-18,27-28,40,43,53,63H,5,7,10-11,13-14,19-26,29-31H2,1-4H3,(H,54,65)(H,55,64)(H,58,69)(H,59,66)(H,60,67)(H4,52,56,57,61,68)/t40-,43+/m1/s1
InChIKeyKGRUWIFZKKBIQB-DQMMNQMOSA-N
MW978.16 g/mol
LogP4.45
Rot. Bonds26

About tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate (PubChem CID 176814232) has the molecular formula C49H69F2N11O8 and a molecular weight of 978.16 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate
PubChem CID176814232
Molecular FormulaC49H69F2N11O8
Molecular Weight978.16 g/mol
Exact Mass977.53
IUPAC Nametert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C49H69F2N11O8/c1-5-41(64)55-25-26-57-47(68)61-46(52)56-22-13-19-40(44(66)59-29-35-37(50)27-34(63)28-38(35)51)60-45(67)43(32-15-8-6-9-16-32)62-30-33-17-12-18-39(36(33)31-62)53-23-14-24-54-42(65)20-10-7-11-21-58-48(69)70-49(2,3)4/h6,8-9,12,15-18,27-28,40,43,53,63H,5,7,10-11,13-14,19-26,29-31H2,1-4H3,(H,54,65)(H,55,64)(H,58,69)(H,59,66)(H,60,67)(H4,52,56,57,61,68)/t40-,43+/m1/s1
InChIKeyKGRUWIFZKKBIQB-DQMMNQMOSA-N
XLogP4.45
TPSA269.74 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.16
LogP ≤ 54.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate (CID 176814232) is tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate?
The InChIKey is KGRUWIFZKKBIQB-DQMMNQMOSA-N. The full InChI is InChI=1S/C49H69F2N11O8/c1-5-41(64)55-25-26-57-47(68)61-46(52)56-22-13-19-40(44(66)59-29-35-37(50)27-34(63)28-38(35)51)60-45(67)43(32-15-8-6-9-16-32)62-30-33-17-12-18-39(36(33)31-62)53-23-14-24-54-42(65)20-10-7-11-21-58-48(69)70-49(2,3)4/h6,8-9,12,15-18,27-28,40,43,53,63H,5,7,10-11,13-14,19-26,29-31H2,1-4H3,(H,54,65)(H,55,64)(H,58,69)(H,59,66)(H,60,67)(H4,52,56,57,61,68)/t40-,43+/m1/s1.
What are the key properties of tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate has a molecular weight of 978.16 g/mol, XLogP of 4.45, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[[2-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]-1,3-dihydroisoindol-4-yl]amino]propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 176814232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).