1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea

C56H64N4O6 — CID 15784518

About 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea

1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea (PubChem CID 15784518) has the molecular formula C56H64N4O6 and a molecular weight of 889.15 g/mol. Its IUPAC name is 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea
• PubChem CID: 15784518
• Molecular Formula: C56H64N4O6
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.48
• IUPAC Name: 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea
• SMILES: CCCOc1c2cccc1Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)C2
• InChI: InChI=1S/C56H64N4O6/c1-5-25-63-51-41-17-15-18-42(51)34-46-30-40(38-58-56(62)60-50-23-13-10-14-24-50)32-48(54(46)66-28-8-4)36-44-20-16-19-43(52(44)64-26-6-2)35-47-31-39(29-45(33-41)53(47)65-27-7-3)37-57-55(61)59-49-21-11-9-12-22-49/h9-24,29-32H,5-8,25-28,33-38H2,1-4H3,(H2,57,59,61)(H2,58,60,62)
• InChIKey: KXYGMZOSZKTFFH-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 119.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea?

The IUPAC name of 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea (CID 15784518) is 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea.

What is the SMILES notation for 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea?

The canonical SMILES for 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea is CCCOc1c2cccc1Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccccc3)cc(c1OCCC)C2.

What is the InChIKey of 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea?

The InChIKey is KXYGMZOSZKTFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N4O6/c1-5-25-63-51-41-17-15-18-42(51)34-46-30-40(38-58-56(62)60-50-23-13-10-14-24-50)32-48(54(46)66-28-8-4)36-44-20-16-19-43(52(44)64-26-6-2)35-47-31-39(29-45(33-41)53(47)65-27-7-3)37-57-55(61)59-49-21-11-9-12-22-49/h9-24,29-32H,5-8,25-28,33-38H2,1-4H3,(H2,57,59,61)(H2,58,60,62).

What are the key properties of 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea?

1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea has a molecular weight of 889.15 g/mol, XLogP of 12.16, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[[17-[(phenylcarbamoylamino)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]urea is sourced from PubChem (CID 15784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).