tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C61H75F2N11O9 — CID 176814278

IUPACtert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C61H75F2N11O9/c1-5-65-58(79)73-57(64)68-28-15-26-51(55(77)70-34-47-49(62)32-42(75)33-50(47)63)71-56(78)53(74-35-39-17-6-7-18-40(39)36-74)38-19-14-20-41(31-38)66-29-16-30-67-54(76)52(72-60(81)83-61(2,3)4)25-12-13-27-69-59(80)82-37-48-45-23-10-8-21-43(45)44-22-9-11-24-46(44)48/h6-11,14,17-24,31-33,48,51-53,66,75H,5,12-13,15-16,25-30,34-37H2,1-4H3,(H,67,76)(H,69,80)(H,70,77)(H,71,78)(H,72,81)(H4,64,65,68,73,79)/t51-,52-,53+/m1/s1
InChIKeyMHEYDAJIWXTCEE-VDCILKHPSA-N
MW1144.33 g/mol
LogP7.46
Rot. Bonds26

About tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 176814278) has the molecular formula C61H75F2N11O9 and a molecular weight of 1144.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID176814278
Molecular FormulaC61H75F2N11O9
Molecular Weight1144.33 g/mol
Exact Mass1143.57
IUPAC Nametert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C61H75F2N11O9/c1-5-65-58(79)73-57(64)68-28-15-26-51(55(77)70-34-47-49(62)32-42(75)33-50(47)63)71-56(78)53(74-35-39-17-6-7-18-40(39)36-74)38-19-14-20-41(31-38)66-29-16-30-67-54(76)52(72-60(81)83-61(2,3)4)25-12-13-27-69-59(80)82-37-48-45-23-10-8-21-43(45)44-22-9-11-24-46(44)48/h6-11,14,17-24,31-33,48,51-53,66,75H,5,12-13,15-16,25-30,34-37H2,1-4H3,(H,67,76)(H,69,80)(H,70,77)(H,71,78)(H,72,81)(H4,64,65,68,73,79)/t51-,52-,53+/m1/s1
InChIKeyMHEYDAJIWXTCEE-VDCILKHPSA-N
XLogP7.46
TPSA278.97 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.33
LogP ≤ 57.46
H-Bond Donors ≤ 510
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-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 176814278) is tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is MHEYDAJIWXTCEE-VDCILKHPSA-N. The full InChI is InChI=1S/C61H75F2N11O9/c1-5-65-58(79)73-57(64)68-28-15-26-51(55(77)70-34-47-49(62)32-42(75)33-50(47)63)71-56(78)53(74-35-39-17-6-7-18-40(39)36-74)38-19-14-20-41(31-38)66-29-16-30-67-54(76)52(72-60(81)83-61(2,3)4)25-12-13-27-69-59(80)82-37-48-45-23-10-8-21-43(45)44-22-9-11-24-46(44)48/h6-11,14,17-24,31-33,48,51-53,66,75H,5,12-13,15-16,25-30,34-37H2,1-4H3,(H,67,76)(H,69,80)(H,70,77)(H,71,78)(H,72,81)(H4,64,65,68,73,79)/t51-,52-,53+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 1144.33 g/mol, XLogP of 7.46, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 176814278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).