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

C51H69N5O11 — CID 169146822

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

N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane (PubChem CID 169146822) has the molecular formula C51H69N5O11 and a molecular weight of 928.14 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
• PubChem CID: 169146822
• Molecular Formula: C51H69N5O11
• Molecular Weight: 928.14 g/mol
• Exact Mass: 927.50
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
• SMILES: C=CC1=C(\C=C/C)N(C(=O)CC)Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C\1N.CC.CC
• InChI: InChI=1S/C47H57N5O11.2C2H6/c1-4-9-38-35(5-2)43(48)44(36-11-8-7-10-34(36)31-51(38)42(55)6-3)52(49)19-21-59-23-25-61-27-29-62-28-26-60-24-22-58-20-18-50-47(57)33-14-12-32(13-15-33)41-30-40(54)37-16-17-39(53)45(56)46(37)63-41;2*1-2/h4-5,7-17,30,53,56H,2,6,18-29,31,48-49H2,1,3H3,(H,50,57);2*1-2H3/b9-4-,38-35-,44-43-
• InChIKey: GYBSHFKIWACVFZ-MUZSSUDSSA-N
• XLogP: 7.01
• TPSA: 221.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.14
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane (CID 169146822) is N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane is C=CC1=C(\C=C/C)N(C(=O)CC)Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C\1N.CC.CC.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane?

The InChIKey is GYBSHFKIWACVFZ-MUZSSUDSSA-N. The full InChI is InChI=1S/C47H57N5O11.2C2H6/c1-4-9-38-35(5-2)43(48)44(36-11-8-7-10-34(36)31-51(38)42(55)6-3)52(49)19-21-59-23-25-61-27-29-62-28-26-60-24-22-58-20-18-50-47(57)33-14-12-32(13-15-33)41-30-40(54)37-16-17-39(53)45(56)46(37)63-41;2*1-2/h4-5,7-17,30,53,56H,2,6,18-29,31,48-49H2,1,3H3,(H,50,57);2*1-2H3/b9-4-,38-35-,44-43-;;.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane?

N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane has a molecular weight of 928.14 g/mol, XLogP of 7.01, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane is sourced from PubChem (CID 169146822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).