1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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

C72H80N4O8 — CID 101481642

About 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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 101481642) has the molecular formula C72H80N4O8 and a molecular weight of 1129.45 g/mol. Its IUPAC name is 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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: 101481642
• Molecular Formula: C72H80N4O8
• Molecular Weight: 1129.45 g/mol
• Exact Mass: 1128.60
• IUPAC Name: 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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)Nc3ccc(Cc4cccc(CO)c4)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccc(Cc4cccc(CO)c4)cc3)cc(c1OCCC)C2
• InChI: InChI=1S/C72H80N4O8/c1-5-29-81-67-57-17-11-18-58(67)42-62-38-56(46-74-72(80)76-66-27-23-50(24-28-66)34-52-14-10-16-54(36-52)48-78)40-64(70(62)84-32-8-4)44-60-20-12-19-59(68(60)82-30-6-2)43-63-39-55(37-61(41-57)69(63)83-31-7-3)45-73-71(79)75-65-25-21-49(22-26-65)33-51-13-9-15-53(35-51)47-77/h9-28,35-40,77-78H,5-8,29-34,41-48H2,1-4H3,(H2,73,75,79)(H2,74,76,80)
• InChIKey: CONGATOQDYWVAV-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 159.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.45
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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 101481642) is 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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)Nc3ccc(Cc4cccc(CO)c4)cc3)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CNC(=O)Nc3ccc(Cc4cccc(CO)c4)cc3)cc(c1OCCC)C2.

What is the InChIKey of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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 CONGATOQDYWVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80N4O8/c1-5-29-81-67-57-17-11-18-58(67)42-62-38-56(46-74-72(80)76-66-27-23-50(24-28-66)34-52-14-10-16-54(36-52)48-78)40-64(70(62)84-32-8-4)44-60-20-12-19-59(68(60)82-30-6-2)43-63-39-55(37-61(41-57)69(63)83-31-7-3)45-73-71(79)75-65-25-21-49(22-26-65)33-51-13-9-15-53(35-51)47-77/h9-28,35-40,77-78H,5-8,29-34,41-48H2,1-4H3,(H2,73,75,79)(H2,74,76,80).

What are the key properties of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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 1129.45 g/mol, XLogP of 14.33, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]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 101481642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).