N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide

C61H67N11O11S — CID 72715502

About N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide

N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide (PubChem CID 72715502) has the molecular formula C61H67N11O11S and a molecular weight of 1162.34 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide
• PubChem CID: 72715502
• Molecular Formula: C61H67N11O11S
• Molecular Weight: 1162.34 g/mol
• Exact Mass: 1161.47
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CCCCNC(=O)COc4ccc(/C=C/c5ccc(/C=C6/C=CC(c7cccs7)=N6)[nH]5)cc4)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C61H67N11O11S/c1-3-31-71-57-55(60(80)72(32-4-2)61(71)81)69-56(70-57)41-15-25-47(26-16-41)83-38-54(77)63-29-30-64-58(78)50(36-73)68-59(79)49(34-40-11-21-45(74)22-12-40)67-52(75)9-5-6-28-62-53(76)37-82-46-23-13-39(14-24-46)10-17-42-18-19-43(65-42)35-44-20-27-48(66-44)51-8-7-33-84-51/h7-8,10-27,33,35,49-50,65,73-74H,3-6,9,28-32,34,36-38H2,1-2H3,(H,62,76)(H,63,77)(H,64,78)(H,67,75)(H,68,79)(H,69,70)/b17-10+,44-35-/t49-,50-/m0/s1
• InChIKey: WVARAWJDPQVFJK-PQLOUTKESA-N
• XLogP: 5.22
• TPSA: 305.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.34
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide (CID 72715502) is N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@H](CO)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CCCCNC(=O)COc4ccc(/C=C/c5ccc(/C=C6/C=CC(c7cccs7)=N6)[nH]5)cc4)cc3)nc2n(CCC)c1=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide?

The InChIKey is WVARAWJDPQVFJK-PQLOUTKESA-N. The full InChI is InChI=1S/C61H67N11O11S/c1-3-31-71-57-55(60(80)72(32-4-2)61(71)81)69-56(70-57)41-15-25-47(26-16-41)83-38-54(77)63-29-30-64-58(78)50(36-73)68-59(79)49(34-40-11-21-45(74)22-12-40)67-52(75)9-5-6-28-62-53(76)37-82-46-23-13-39(14-24-46)10-17-42-18-19-43(65-42)35-44-20-27-48(66-44)51-8-7-33-84-51/h7-8,10-27,33,35,49-50,65,73-74H,3-6,9,28-32,34,36-38H2,1-2H3,(H,62,76)(H,63,77)(H,64,78)(H,67,75)(H,68,79)(H,69,70)/b17-10+,44-35-/t49-,50-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide?

N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide has a molecular weight of 1162.34 g/mol, XLogP of 5.22, 30 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-[[2-[4-[(E)-2-[5-[(Z)-(5-thiophen-2-ylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentanamide is sourced from PubChem (CID 72715502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).