2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C53H64N12O8 — CID 171799948

About 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 171799948) has the molecular formula C53H64N12O8 and a molecular weight of 997.17 g/mol. Its IUPAC name is 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 171799948
• Molecular Formula: C53H64N12O8
• Molecular Weight: 997.17 g/mol
• Exact Mass: 996.50
• IUPAC Name: 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: COc1ccc(C(=O)N2CCN(CCC(=O)N3CC/C=C/c4cnc(N)c5c(-c6ccc(CC(=O)Nc7cc(C(C)(C)C)on7)cc6)nc(n45)[C@@H]4CCC[C@H](C4)NC(=O)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C53H64N12O8/c1-53(2,3)41-31-42(60-73-41)57-45(68)28-33-11-13-34(14-12-33)47-48-49(54)55-32-38-10-5-6-20-62(22-17-43(66)56-37-9-7-8-35(29-37)50(59-47)65(38)48)46(69)19-21-61-24-26-63(27-25-61)51(70)36-15-16-40(72-4)39(30-36)64-23-18-44(67)58-52(64)71/h5,10-16,30-32,35,37H,6-9,17-29H2,1-4H3,(H2,54,55)(H,56,66)(H,57,60,68)(H,58,67,71)/b10-5+/t35-,37-/m1/s1
• InChIKey: VJSWNQQJOHEJIL-CJIDMFRUSA-N
• XLogP: 5.53
• TPSA: 242.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.17
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 171799948) is 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is COc1ccc(C(=O)N2CCN(CCC(=O)N3CC/C=C/c4cnc(N)c5c(-c6ccc(CC(=O)Nc7cc(C(C)(C)C)on7)cc6)nc(n45)[C@@H]4CCC[C@H](C4)NC(=O)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is VJSWNQQJOHEJIL-CJIDMFRUSA-N. The full InChI is InChI=1S/C53H64N12O8/c1-53(2,3)41-31-42(60-73-41)57-45(68)28-33-11-13-34(14-12-33)47-48-49(54)55-32-38-10-5-6-20-62(22-17-43(66)56-37-9-7-8-35(29-37)50(59-47)65(38)48)46(69)19-21-61-24-26-63(27-25-61)51(70)36-15-16-40(72-4)39(30-36)64-23-18-44(67)58-52(64)71/h5,10-16,30-32,35,37H,6-9,17-29H2,1-4H3,(H2,54,55)(H,56,66)(H,57,60,68)(H,58,67,71)/b10-5+/t35-,37-/m1/s1.

What are the key properties of 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 997.17 g/mol, XLogP of 5.53, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,6R,14E)-19-amino-11-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]propanoyl]-8-oxo-7,11,18,22,23-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-1(22),14,16,18,20-pentaen-21-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 171799948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).