tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate

C49H68F2N12O9 — CID 176814280

IUPACtert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCC(=O)NCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C49H68F2N12O9/c1-5-40(65)55-22-24-58-47(70)62-46(52)57-19-10-16-39(44(68)60-28-34-36(50)26-33(64)27-37(34)51)61-45(69)43(31-12-7-6-8-13-31)63-29-32-14-9-15-38(35(32)30-63)53-20-11-21-54-41(66)17-18-42(67)56-23-25-59-48(71)72-49(2,3)4/h6-9,12-15,26-27,39,43,53,64H,5,10-11,16-25,28-30H2,1-4H3,(H,54,66)(H,55,65)(H,56,67)(H,59,71)(H,60,68)(H,61,69)(H4,52,57,58,62,70)/t39-,43+/m1/s1
InChIKeyWYPMVIRVAYZQHA-CHGHPAACSA-N
MW1007.15 g/mol
LogP2.79
Rot. Bonds26

About tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate (PubChem CID 176814280) has the molecular formula C49H68F2N12O9 and a molecular weight of 1007.15 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate
PubChem CID176814280
Molecular FormulaC49H68F2N12O9
Molecular Weight1007.15 g/mol
Exact Mass1006.52
IUPAC Nametert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCC(=O)NCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C49H68F2N12O9/c1-5-40(65)55-22-24-58-47(70)62-46(52)57-19-10-16-39(44(68)60-28-34-36(50)26-33(64)27-37(34)51)61-45(69)43(31-12-7-6-8-13-31)63-29-32-14-9-15-38(35(32)30-63)53-20-11-21-54-41(66)17-18-42(67)56-23-25-59-48(71)72-49(2,3)4/h6-9,12-15,26-27,39,43,53,64H,5,10-11,16-25,28-30H2,1-4H3,(H,54,66)(H,55,65)(H,56,67)(H,59,71)(H,60,68)(H,61,69)(H4,52,57,58,62,70)/t39-,43+/m1/s1
InChIKeyWYPMVIRVAYZQHA-CHGHPAACSA-N
XLogP2.79
TPSA298.84 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.15
LogP ≤ 52.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

CID 176035524
CID 176035524
CID 176814231
CID 176814231
CID 176814232
CID 176814232
CID 176814236
CID 176814236
CID 176814242
CID 176814242
CID 176814244
CID 176814244
CID 176814245
CID 176814245
CID 176814246
CID 176814246
CID 176814253
CID 176814253
CID 176814275
CID 176814275
CID 176814278
CID 176814278
CID 176814282
CID 176814282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate (CID 176814280) is tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)N1Cc2cccc(NCCCNC(=O)CCC(=O)NCCNC(=O)OC(C)(C)C)c2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate?
The InChIKey is WYPMVIRVAYZQHA-CHGHPAACSA-N. The full InChI is InChI=1S/C49H68F2N12O9/c1-5-40(65)55-22-24-58-47(70)62-46(52)57-19-10-16-39(44(68)60-28-34-36(50)26-33(64)27-37(34)51)61-45(69)43(31-12-7-6-8-13-31)63-29-32-14-9-15-38(35(32)30-63)53-20-11-21-54-41(66)17-18-42(67)56-23-25-59-48(71)72-49(2,3)4/h6-9,12-15,26-27,39,43,53,64H,5,10-11,16-25,28-30H2,1-4H3,(H,54,66)(H,55,65)(H,56,67)(H,59,71)(H,60,68)(H,61,69)(H4,52,57,58,62,70)/t39-,43+/m1/s1.
What are the key properties of tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate has a molecular weight of 1007.15 g/mol, XLogP of 2.79, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[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]-4-oxobutanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 176814280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).