2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid

C54H46N8O12 — CID 24739272

About 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid

2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid (PubChem CID 24739272) has the molecular formula C54H46N8O12 and a molecular weight of 999.01 g/mol. Its IUPAC name is 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid
• PubChem CID: 24739272
• Molecular Formula: C54H46N8O12
• Molecular Weight: 999.01 g/mol
• Exact Mass: 998.32
• IUPAC Name: 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid
• SMILES: Cc1c(C(=O)c2ccc(N)c(C(=O)O)c2)c2ccccn2c1NC(=O)c1cccc(OCC(=O)NCCNC(=O)COc2cccc(C(=O)Nc3c(C)c(C(=O)c4ccc(N)c(C(=O)O)c4)c4ccccn34)c2)c1
• InChI: InChI=1S/C54H46N8O12/c1-29-45(47(65)31-15-17-39(55)37(25-31)53(69)70)41-13-3-5-21-61(41)49(29)59-51(67)33-9-7-11-35(23-33)73-27-43(63)57-19-20-58-44(64)28-74-36-12-8-10-34(24-36)52(68)60-50-30(2)46(42-14-4-6-22-62(42)50)48(66)32-16-18-40(56)38(26-32)54(71)72/h3-18,21-26H,19-20,27-28,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,59,67)(H,60,68)(H,69,70)(H,71,72)
• InChIKey: SNBPWWZBBHMEPH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 304.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	8
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 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid?

The IUPAC name of 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid (CID 24739272) is 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid.

What is the SMILES notation for 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid?

The canonical SMILES for 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid is Cc1c(C(=O)c2ccc(N)c(C(=O)O)c2)c2ccccn2c1NC(=O)c1cccc(OCC(=O)NCCNC(=O)COc2cccc(C(=O)Nc3c(C)c(C(=O)c4ccc(N)c(C(=O)O)c4)c4ccccn34)c2)c1.

What is the InChIKey of 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid?

The InChIKey is SNBPWWZBBHMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N8O12/c1-29-45(47(65)31-15-17-39(55)37(25-31)53(69)70)41-13-3-5-21-61(41)49(29)59-51(67)33-9-7-11-35(23-33)73-27-43(63)57-19-20-58-44(64)28-74-36-12-8-10-34(24-36)52(68)60-50-30(2)46(42-14-4-6-22-62(42)50)48(66)32-16-18-40(56)38(26-32)54(71)72/h3-18,21-26H,19-20,27-28,55-56H2,1-2H3,(H,57,63)(H,58,64)(H,59,67)(H,60,68)(H,69,70)(H,71,72).

What are the key properties of 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid?

2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid has a molecular weight of 999.01 g/mol, XLogP of 6.03, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid is sourced from PubChem (CID 24739272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).