2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate

C60H65N11O10 — CID 101497252

About 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate (PubChem CID 101497252) has the molecular formula C60H65N11O10 and a molecular weight of 1100.25 g/mol. Its IUPAC name is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate
• PubChem CID: 101497252
• Molecular Formula: C60H65N11O10
• Molecular Weight: 1100.25 g/mol
• Exact Mass: 1099.49
• IUPAC Name: 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate
• SMILES: CCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)n3cnc(CC(=O)N[C@@H](Cc4cc(CN(Cc5ccccn5)Cc5ccccn5)c(O)c(CN(Cc5ccccn5)Cc5ccccn5)c4)C(=O)OC)c3)c(=O)oc2c1
• InChI: InChI=1S/C60H65N11O10/c1-4-70(5-2)51-19-18-43-31-52(58(75)81-54(43)33-51)57(74)65-24-25-79-26-27-80-60(77)71-40-50(66-41-71)32-55(72)67-53(59(76)78-3)30-42-28-44(34-68(36-46-14-6-10-20-61-46)37-47-15-7-11-21-62-47)56(73)45(29-42)35-69(38-48-16-8-12-22-63-48)39-49-17-9-13-23-64-49/h6-23,28-29,31,33,40-41,53,73H,4-5,24-27,30,32,34-39H2,1-3H3,(H,65,74)(H,67,72)/t53-/m0/s1
• InChIKey: AABFVMVDCCVUDD-DTSDQNDWSA-N
• XLogP: 6.40
• TPSA: 249.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.25
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate?

The IUPAC name of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate (CID 101497252) is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate.

What is the SMILES notation for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate?

The canonical SMILES for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate is CCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)n3cnc(CC(=O)N[C@@H](Cc4cc(CN(Cc5ccccn5)Cc5ccccn5)c(O)c(CN(Cc5ccccn5)Cc5ccccn5)c4)C(=O)OC)c3)c(=O)oc2c1.

What is the InChIKey of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate?

The InChIKey is AABFVMVDCCVUDD-DTSDQNDWSA-N. The full InChI is InChI=1S/C60H65N11O10/c1-4-70(5-2)51-19-18-43-31-52(58(75)81-54(43)33-51)57(74)65-24-25-79-26-27-80-60(77)71-40-50(66-41-71)32-55(72)67-53(59(76)78-3)30-42-28-44(34-68(36-46-14-6-10-20-61-46)37-47-15-7-11-21-62-47)56(73)45(29-42)35-69(38-48-16-8-12-22-63-48)39-49-17-9-13-23-64-49/h6-23,28-29,31,33,40-41,53,73H,4-5,24-27,30,32,34-39H2,1-3H3,(H,65,74)(H,67,72)/t53-/m0/s1.

What are the key properties of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate?

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate has a molecular weight of 1100.25 g/mol, XLogP of 6.40, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]imidazole-1-carboxylate is sourced from PubChem (CID 101497252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).