3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid

C59H72N8O8S — CID 174208058

About 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid

3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 174208058) has the molecular formula C59H72N8O8S and a molecular weight of 1053.34 g/mol. Its IUPAC name is 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid
• PubChem CID: 174208058
• Molecular Formula: C59H72N8O8S
• Molecular Weight: 1053.34 g/mol
• Exact Mass: 1052.52
• IUPAC Name: 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(-c4ccccc4CCC(=O)O)cs3)c2cc1C1CCC(C(=O)N2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(OC)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1
• InChI: InChI=1S/C59H72N8O8S/c1-37(52-32-44(36-76-52)45-8-6-5-7-40(45)14-16-54(69)70)60-55-47-33-46(51(75-4)34-48(47)61-38(2)62-55)41-9-11-42(12-10-41)56(71)66-29-27-64(28-30-66)35-39-17-20-59(21-18-39)22-25-65(26-23-59)57(72)43-13-15-50(74-3)49(31-43)67-24-19-53(68)63-58(67)73/h5-8,13,15,31-34,36-37,39,41-42H,9-12,14,16-30,35H2,1-4H3,(H,69,70)(H,60,61,62)(H,63,68,73)/t37-,41?,42?/m1/s1
• InChIKey: ZCFSTJTXMXNDBV-KJALYREFSA-N
• XLogP: 9.85
• TPSA: 186.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.34
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid (CID 174208058) is 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(-c4ccccc4CCC(=O)O)cs3)c2cc1C1CCC(C(=O)N2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(OC)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1.

What is the InChIKey of 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid?

The InChIKey is ZCFSTJTXMXNDBV-KJALYREFSA-N. The full InChI is InChI=1S/C59H72N8O8S/c1-37(52-32-44(36-76-52)45-8-6-5-7-40(45)14-16-54(69)70)60-55-47-33-46(51(75-4)34-48(47)61-38(2)62-55)41-9-11-42(12-10-41)56(71)66-29-27-64(28-30-66)35-39-17-20-59(21-18-39)22-25-65(26-23-59)57(72)43-13-15-50(74-3)49(31-43)67-24-19-53(68)63-58(67)73/h5-8,13,15,31-34,36-37,39,41-42H,9-12,14,16-30,35H2,1-4H3,(H,69,70)(H,60,61,62)(H,63,68,73)/t37-,41?,42?/m1/s1.

What are the key properties of 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid?

3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 1053.34 g/mol, XLogP of 9.85, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 174208058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).