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

C42H57F2N9O7 — CID 176814515

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

(2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814515) has the molecular formula C42H57F2N9O7 and a molecular weight of 837.97 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 176814515
• Molecular Formula: C42H57F2N9O7
• Molecular Weight: 837.97 g/mol
• Exact Mass: 837.43
• IUPAC Name: (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccc(CCCOCCOCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C42H57F2N9O7/c1-2-37(55)47-17-18-49-42(58)52-41(46)48-16-5-10-36(39(56)50-25-33-34(43)23-32(54)24-35(33)44)51-40(57)38(53-26-30-8-3-4-9-31(30)27-53)29-13-11-28(12-14-29)7-6-19-59-21-22-60-20-15-45/h3-4,8-9,11-14,23-24,36,38,54H,2,5-7,10,15-22,25-27,45H2,1H3,(H,47,55)(H,50,56)(H,51,57)(H4,46,48,49,52,58)/t36-,38?/m1/s1
• InChIKey: GTEOPSCLMKQNRR-AODBUKNXSA-N
• XLogP: 2.37
• TPSA: 234.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (CID 176814515) is (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccc(CCCOCCOCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is GTEOPSCLMKQNRR-AODBUKNXSA-N. The full InChI is InChI=1S/C42H57F2N9O7/c1-2-37(55)47-17-18-49-42(58)52-41(46)48-16-5-10-36(39(56)50-25-33-34(43)23-32(54)24-35(33)44)51-40(57)38(53-26-30-8-3-4-9-31(30)27-53)29-13-11-28(12-14-29)7-6-19-59-21-22-60-20-15-45/h3-4,8-9,11-14,23-24,36,38,54H,2,5-7,10,15-22,25-27,45H2,1H3,(H,47,55)(H,50,56)(H,51,57)(H4,46,48,49,52,58)/t36-,38?/m1/s1.

What are the key properties of (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

(2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 837.97 g/mol, XLogP of 2.37, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).