disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate

C52H41N9Na2O12 — CID 24739934

About disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate

disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate (PubChem CID 24739934) has the molecular formula C52H41N9Na2O12 and a molecular weight of 1029.93 g/mol. Its IUPAC name is disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate.

Molecular Properties

• Compound Name: disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate
• PubChem CID: 24739934
• Molecular Formula: C52H41N9Na2O12
• Molecular Weight: 1029.93 g/mol
• Exact Mass: 1029.27
• IUPAC Name: disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate
• SMILES: Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)[O-])c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C52H43N9O12.2Na/c1-28-43(39-12-2-4-20-60(39)44(28)45(64)29-14-16-37(53)35(24-29)51(68)69)57-49(66)31-8-6-10-33(22-31)72-26-41(62)55-18-19-56-42(63)27-73-34-11-7-9-32(23-34)50(67)59-47-40-13-3-5-21-61(40)48(58-47)46(65)30-15-17-38(54)36(25-30)52(70)71;;/h2-17,20-25H,18-19,26-27,53-54H2,1H3,(H,55,62)(H,56,63)(H,57,66)(H,59,67)(H,68,69)(H,70,71);;/q;2*+1/p-2
• InChIKey: LTQNPWXQJOCFGU-UHFFFAOYSA-L
• XLogP: -3.55
• TPSA: 323.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.93
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate?

The IUPAC name of disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate (CID 24739934) is disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate.

What is the SMILES notation for disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate?

The canonical SMILES for disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate is Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)[O-])c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate?

The InChIKey is LTQNPWXQJOCFGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H43N9O12.2Na/c1-28-43(39-12-2-4-20-60(39)44(28)45(64)29-14-16-37(53)35(24-29)51(68)69)57-49(66)31-8-6-10-33(22-31)72-26-41(62)55-18-19-56-42(63)27-73-34-11-7-9-32(23-34)50(67)59-47-40-13-3-5-21-61(40)48(58-47)46(65)30-15-17-38(54)36(25-30)52(70)71;;/h2-17,20-25H,18-19,26-27,53-54H2,1H3,(H,55,62)(H,56,63)(H,57,66)(H,59,67)(H,68,69)(H,70,71);;/q;2*+1/p-2.

What are the key properties of disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate?

disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate has a molecular weight of 1029.93 g/mol, XLogP of -3.55, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate is sourced from PubChem (CID 24739934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).