N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane

C50H64N4O12 — CID 172620743

IUPACN-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
SMILESC=CC1=C(\C=C)N(C)Cc2ccccc2/C(NCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C\1N.CC.O=CCCC=O
InChIInChI=1S/C44H52N4O10.C4H6O2.C2H6/c1-4-33-36(5-2)48(3)29-32-8-6-7-9-34(32)41(40(33)45)46-16-18-53-20-22-55-24-26-57-27-25-56-23-21-54-19-17-47-44(52)31-12-10-30(11-13-31)39-28-38(50)35-14-15-37(49)42(51)43(35)58-39;5-3-1-2-4-6;1-2/h4-15,28,46,49,51H,1-2,16-27,29,45H2,3H3,(H,47,52);3-4H,1-2H2;1-2H3/b36-33-,41-40-;;
InChIKeyJMBUOTMCRHAYQZ-QIAHRLKLSA-N
MW913.08 g/mol
LogP5.86
Rot. Bonds26

About N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane

N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane (PubChem CID 172620743) has the molecular formula C50H64N4O12 and a molecular weight of 913.08 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
PubChem CID172620743
Molecular FormulaC50H64N4O12
Molecular Weight913.08 g/mol
Exact Mass912.45
IUPAC NameN-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
SMILESC=CC1=C(\C=C)N(C)Cc2ccccc2/C(NCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C\1N.CC.O=CCCC=O
InChIInChI=1S/C44H52N4O10.C4H6O2.C2H6/c1-4-33-36(5-2)48(3)29-32-8-6-7-9-34(32)41(40(33)45)46-16-18-53-20-22-55-24-26-57-27-25-56-23-21-54-19-17-47-44(52)31-12-10-30(11-13-31)39-28-38(50)35-14-15-37(49)42(51)43(35)58-39;5-3-1-2-4-6;1-2/h4-15,28,46,49,51H,1-2,16-27,29,45H2,3H3,(H,47,52);3-4H,1-2H2;1-2H3/b36-33-,41-40-;;
InChIKeyJMBUOTMCRHAYQZ-QIAHRLKLSA-N
XLogP5.86
TPSA221.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane (CID 172620743) is N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane is C=CC1=C(\C=C)N(C)Cc2ccccc2/C(NCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C\1N.CC.O=CCCC=O.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane?
The InChIKey is JMBUOTMCRHAYQZ-QIAHRLKLSA-N. The full InChI is InChI=1S/C44H52N4O10.C4H6O2.C2H6/c1-4-33-36(5-2)48(3)29-32-8-6-7-9-34(32)41(40(33)45)46-16-18-53-20-22-55-24-26-57-27-25-56-23-21-54-19-17-47-44(52)31-12-10-30(11-13-31)39-28-38(50)35-14-15-37(49)42(51)43(35)58-39;5-3-1-2-4-6;1-2/h4-15,28,46,49,51H,1-2,16-27,29,45H2,3H3,(H,47,52);3-4H,1-2H2;1-2H3/b36-33-,41-40-;;.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane?
N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane has a molecular weight of 913.08 g/mol, XLogP of 5.86, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane is sourced from PubChem (CID 172620743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).