5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide

C44H54F2N10O8 — CID 176814275

IUPAC5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide
SMILESCCOc1c(NCCCNc2cccc3c2CN([C@H](C(=O)NC(CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc2c(F)cc(O)cc2F)c2ccccc2)C3)c(=O)c1=O
InChIInChI=1S/C44H54F2N10O8/c1-3-35(58)49-19-20-52-44(63)55-43(47)51-16-9-15-34(41(61)53-23-29-31(45)21-28(57)22-32(29)46)54-42(62)37(26-11-6-5-7-12-26)56-24-27-13-8-14-33(30(27)25-56)48-17-10-18-50-36-38(59)39(60)40(36)64-4-2/h5-8,11-14,21-22,34,37,48,50,57H,3-4,9-10,15-20,23-25H2,1-2H3,(H,49,58)(H,53,61)(H,54,62)(H4,47,51,52,55,63)/t34?,37-/m0/s1
InChIKeyQQBLCTYOCQSGSA-PQRLSZSZSA-N
MW888.97 g/mol
LogP2.36
Rot. Bonds23

About 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide

5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide (PubChem CID 176814275) has the molecular formula C44H54F2N10O8 and a molecular weight of 888.97 g/mol. Its IUPAC name is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide.

Molecular Properties

Compound Name5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide
PubChem CID176814275
Molecular FormulaC44H54F2N10O8
Molecular Weight888.97 g/mol
Exact Mass888.41
IUPAC Name5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide
SMILESCCOc1c(NCCCNc2cccc3c2CN([C@H](C(=O)NC(CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc2c(F)cc(O)cc2F)c2ccccc2)C3)c(=O)c1=O
InChIInChI=1S/C44H54F2N10O8/c1-3-35(58)49-19-20-52-44(63)55-43(47)51-16-9-15-34(41(61)53-23-29-31(45)21-28(57)22-32(29)46)54-42(62)37(26-11-6-5-7-12-26)56-24-27-13-8-14-33(30(27)25-56)48-17-10-18-50-36-38(59)39(60)40(36)64-4-2/h5-8,11-14,21-22,34,37,48,50,57H,3-4,9-10,15-20,23-25H2,1-2H3,(H,49,58)(H,53,61)(H,54,62)(H4,47,51,52,55,63)/t34?,37-/m0/s1
InChIKeyQQBLCTYOCQSGSA-PQRLSZSZSA-N
XLogP2.36
TPSA257.71 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 52.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide?
The IUPAC name of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide (CID 176814275) is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide.
What is the SMILES notation for 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide?
The canonical SMILES for 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide is CCOc1c(NCCCNc2cccc3c2CN([C@H](C(=O)NC(CCC/N=C(\N)NC(=O)NCCNC(=O)CC)C(=O)NCc2c(F)cc(O)cc2F)c2ccccc2)C3)c(=O)c1=O.
What is the InChIKey of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide?
The InChIKey is QQBLCTYOCQSGSA-PQRLSZSZSA-N. The full InChI is InChI=1S/C44H54F2N10O8/c1-3-35(58)49-19-20-52-44(63)55-43(47)51-16-9-15-34(41(61)53-23-29-31(45)21-28(57)22-32(29)46)54-42(62)37(26-11-6-5-7-12-26)56-24-27-13-8-14-33(30(27)25-56)48-17-10-18-50-36-38(59)39(60)40(36)64-4-2/h5-8,11-14,21-22,34,37,48,50,57H,3-4,9-10,15-20,23-25H2,1-2H3,(H,49,58)(H,53,61)(H,54,62)(H4,47,51,52,55,63)/t34?,37-/m0/s1.
What are the key properties of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide?
5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide has a molecular weight of 888.97 g/mol, XLogP of 2.36, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2S)-2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]-1,3-dihydroisoindol-2-yl]-2-phenylacetyl]amino]pentanamide is sourced from PubChem (CID 176814275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).