[1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

C30H39ClN6O8 — CID 141227440

About [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate

[1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 141227440) has the molecular formula C30H39ClN6O8 and a molecular weight of 647.13 g/mol. Its IUPAC name is [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 141227440
• Molecular Formula: C30H39ClN6O8
• Molecular Weight: 647.13 g/mol
• Exact Mass: 646.25
• IUPAC Name: [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(O)C(=O)NC3CCNCC3)cc2)C[C@@H]1OC
• InChI: InChI=1S/C30H39ClN6O8/c1-43-24-14-22(32)21(31)13-20(24)27(39)36-23-9-12-37(15-25(23)44-2)16-26(38)34-18-5-3-17(4-6-18)29(41)45-30(42)28(40)35-19-7-10-33-11-8-19/h3-6,13-14,19,23,25,30,33,42H,7-12,15-16,32H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/t23-,25+,30?/m1/s1
• InChIKey: GPIRKJSRLFXODV-CGYACHGYSA-N
• XLogP: 0.73
• TPSA: 193.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.13
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The IUPAC name of [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 141227440) is [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OC(O)C(=O)NC3CCNCC3)cc2)C[C@@H]1OC.

What is the InChIKey of [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

The InChIKey is GPIRKJSRLFXODV-CGYACHGYSA-N. The full InChI is InChI=1S/C30H39ClN6O8/c1-43-24-14-22(32)21(31)13-20(24)27(39)36-23-9-12-37(15-25(23)44-2)16-26(38)34-18-5-3-17(4-6-18)29(41)45-30(42)28(40)35-19-7-10-33-11-8-19/h3-6,13-14,19,23,25,30,33,42H,7-12,15-16,32H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/t23-,25+,30?/m1/s1.

What are the key properties of [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate?

[1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 647.13 g/mol, XLogP of 0.73, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 141227440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).