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

C35H42F2N8O5 — CID 176814245

IUPAC5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C35H42F2N8O5/c1-2-30(47)39-15-16-41-35(50)44-34(38)40-14-8-13-29(32(48)42-19-26-27(36)17-25(46)18-28(26)37)43-33(49)31(22-9-4-3-5-10-22)45-20-23-11-6-7-12-24(23)21-45/h3-7,9-12,17-18,29,31,46H,2,8,13-16,19-21H2,1H3,(H,39,47)(H,42,48)(H,43,49)(H4,38,40,41,44,50)/t29?,31-/m1/s1
InChIKeyAILHGIIXYJQLBU-ZGVDRVBQSA-N
MW692.77 g/mol
LogP2.45
Rot. Bonds15

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

5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide (PubChem CID 176814245) has the molecular formula C35H42F2N8O5 and a molecular weight of 692.77 g/mol. Its IUPAC name is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(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-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide
PubChem CID176814245
Molecular FormulaC35H42F2N8O5
Molecular Weight692.77 g/mol
Exact Mass692.32
IUPAC Name5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C35H42F2N8O5/c1-2-30(47)39-15-16-41-35(50)44-34(38)40-14-8-13-29(32(48)42-19-26-27(36)17-25(46)18-28(26)37)43-33(49)31(22-9-4-3-5-10-22)45-20-23-11-6-7-12-24(23)21-45/h3-7,9-12,17-18,29,31,46H,2,8,13-16,19-21H2,1H3,(H,39,47)(H,42,48)(H,43,49)(H4,38,40,41,44,50)/t29?,31-/m1/s1
InChIKeyAILHGIIXYJQLBU-ZGVDRVBQSA-N
XLogP2.45
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 52.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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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-[[(2R)-2-(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-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide (CID 176814245) is 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(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-[[(2R)-2-(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-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCCC(NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide?
The InChIKey is AILHGIIXYJQLBU-ZGVDRVBQSA-N. The full InChI is InChI=1S/C35H42F2N8O5/c1-2-30(47)39-15-16-41-35(50)44-34(38)40-14-8-13-29(32(48)42-19-26-27(36)17-25(46)18-28(26)37)43-33(49)31(22-9-4-3-5-10-22)45-20-23-11-6-7-12-24(23)21-45/h3-7,9-12,17-18,29,31,46H,2,8,13-16,19-21H2,1H3,(H,39,47)(H,42,48)(H,43,49)(H4,38,40,41,44,50)/t29?,31-/m1/s1.
What are the key properties of 5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide?
5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]-2-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide has a molecular weight of 692.77 g/mol, XLogP of 2.45, 15 rotatable bonds, 7 hydrogen bond donors, and 7 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-[[(2R)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetyl]amino]pentanamide is sourced from PubChem (CID 176814245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).