N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide

C57H58N8O4P2 — CID 102157703

IUPACN-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide
SMILESO=C(NCCCCNc1nc(NCCCCNC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)nc(NCCc2ccc(O)c(O)c2)n1)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H58N8O4P2/c66-51-34-25-42(41-52(51)67)35-40-62-57-64-55(60-38-15-13-36-58-53(68)43-26-30-49(31-27-43)70(45-17-5-1-6-18-45)46-19-7-2-8-20-46)63-56(65-57)61-39-16-14-37-59-54(69)44-28-32-50(33-29-44)71(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-12,17-34,41,66-67H,13-16,35-40H2,(H,58,68)(H,59,69)(H3,60,61,62,63,64,65)
InChIKeyWEDBQOVNYNRYKI-UHFFFAOYSA-N
MW981.09 g/mol
LogP7.70
Rot. Bonds24

About N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide

N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide (PubChem CID 102157703) has the molecular formula C57H58N8O4P2 and a molecular weight of 981.09 g/mol. Its IUPAC name is N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide
PubChem CID102157703
Molecular FormulaC57H58N8O4P2
Molecular Weight981.09 g/mol
Exact Mass980.41
IUPAC NameN-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide
SMILESO=C(NCCCCNc1nc(NCCCCNC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)nc(NCCc2ccc(O)c(O)c2)n1)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H58N8O4P2/c66-51-34-25-42(41-52(51)67)35-40-62-57-64-55(60-38-15-13-36-58-53(68)43-26-30-49(31-27-43)70(45-17-5-1-6-18-45)46-19-7-2-8-20-46)63-56(65-57)61-39-16-14-37-59-54(69)44-28-32-50(33-29-44)71(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-12,17-34,41,66-67H,13-16,35-40H2,(H,58,68)(H,59,69)(H3,60,61,62,63,64,65)
InChIKeyWEDBQOVNYNRYKI-UHFFFAOYSA-N
XLogP7.70
TPSA173.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.09
LogP ≤ 57.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide?
The IUPAC name of N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide (CID 102157703) is N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide.
What is the SMILES notation for N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide?
The canonical SMILES for N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide is O=C(NCCCCNc1nc(NCCCCNC(=O)c2ccc(P(c3ccccc3)c3ccccc3)cc2)nc(NCCc2ccc(O)c(O)c2)n1)c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide?
The InChIKey is WEDBQOVNYNRYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N8O4P2/c66-51-34-25-42(41-52(51)67)35-40-62-57-64-55(60-38-15-13-36-58-53(68)43-26-30-49(31-27-43)70(45-17-5-1-6-18-45)46-19-7-2-8-20-46)63-56(65-57)61-39-16-14-37-59-54(69)44-28-32-50(33-29-44)71(47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-12,17-34,41,66-67H,13-16,35-40H2,(H,58,68)(H,59,69)(H3,60,61,62,63,64,65).
What are the key properties of N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide?
N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide has a molecular weight of 981.09 g/mol, XLogP of 7.70, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide is sourced from PubChem (CID 102157703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).