N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide

C54H49ClN8O10 — CID 142785215

About N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide

N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide (PubChem CID 142785215) has the molecular formula C54H49ClN8O10 and a molecular weight of 1005.48 g/mol. Its IUPAC name is N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide
• PubChem CID: 142785215
• Molecular Formula: C54H49ClN8O10
• Molecular Weight: 1005.48 g/mol
• Exact Mass: 1004.33
• IUPAC Name: N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide
• SMILES: COc1cc(C(=O)c2c(C)c(NC(=O)c3ccc(OCC(=O)NCCNC(=O)COc4ccc(C(=O)Nc5c(C)c(C(=O)c6ccc(N)c(OC)c6)n6ccccc56)c(Cl)c4)cc3)c3ccccn23)ccc1N
• InChI: InChI=1S/C54H49ClN8O10/c1-30-47(41-9-5-7-23-62(41)49(30)51(66)33-13-19-39(56)43(25-33)70-3)60-53(68)32-11-15-35(16-12-32)72-28-45(64)58-21-22-59-46(65)29-73-36-17-18-37(38(55)27-36)54(69)61-48-31(2)50(63-24-8-6-10-42(48)63)52(67)34-14-20-40(57)44(26-34)71-4/h5-20,23-27H,21-22,28-29,56-57H2,1-4H3,(H,58,64)(H,59,65)(H,60,68)(H,61,69)
• InChIKey: OAXKLZJUAFTXSC-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 248.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.48
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide?

The IUPAC name of N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide (CID 142785215) is N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide.

What is the SMILES notation for N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide?

The canonical SMILES for N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide is COc1cc(C(=O)c2c(C)c(NC(=O)c3ccc(OCC(=O)NCCNC(=O)COc4ccc(C(=O)Nc5c(C)c(C(=O)c6ccc(N)c(OC)c6)n6ccccc56)c(Cl)c4)cc3)c3ccccn23)ccc1N.

What is the InChIKey of N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide?

The InChIKey is OAXKLZJUAFTXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49ClN8O10/c1-30-47(41-9-5-7-23-62(41)49(30)51(66)33-13-19-39(56)43(25-33)70-3)60-53(68)32-11-15-35(16-12-32)72-28-45(64)58-21-22-59-46(65)29-73-36-17-18-37(38(55)27-36)54(69)61-48-31(2)50(63-24-8-6-10-42(48)63)52(67)34-14-20-40(57)44(26-34)71-4/h5-20,23-27H,21-22,28-29,56-57H2,1-4H3,(H,58,64)(H,59,65)(H,60,68)(H,61,69).

What are the key properties of N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide?

N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide has a molecular weight of 1005.48 g/mol, XLogP of 7.30, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide is sourced from PubChem (CID 142785215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).