2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate

C44H54N6O13 — CID 122197518

About 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate

2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate (PubChem CID 122197518) has the molecular formula C44H54N6O13 and a molecular weight of 874.94 g/mol. Its IUPAC name is 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate
• PubChem CID: 122197518
• Molecular Formula: C44H54N6O13
• Molecular Weight: 874.94 g/mol
• Exact Mass: 874.37
• IUPAC Name: 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate
• SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(CO)C(O)[C@H]1OC(C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(N)=O)C(C)C
• InChI: InChI=1S/C44H54N6O13/c1-23(2)34(50-41(57)24(3)62-39-36(47-25(4)52)44(63-32(21-51)38(39)55)61-22-26-11-6-5-7-12-26)43(59)49-31(40(45)56)17-18-33(53)60-20-19-46-42(58)29-15-10-14-28-35(29)48-30-16-9-8-13-27(30)37(28)54/h5-16,23-24,31-32,34,36,38-39,44,51,55H,17-22H2,1-4H3,(H2,45,56)(H,46,58)(H,47,52)(H,48,54)(H,49,59)(H,50,57)/t24?,31-,32?,34-,36+,38?,39+,44-/m1/s1
• InChIKey: HURNOFTWYVWQTH-UMFVHRQLSA-N
• XLogP: 0.42
• TPSA: 286.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.94
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate?

The IUPAC name of 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate (CID 122197518) is 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate.

What is the SMILES notation for 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate?

The canonical SMILES for 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate is CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(CO)C(O)[C@H]1OC(C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(N)=O)C(C)C.

What is the InChIKey of 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate?

The InChIKey is HURNOFTWYVWQTH-UMFVHRQLSA-N. The full InChI is InChI=1S/C44H54N6O13/c1-23(2)34(50-41(57)24(3)62-39-36(47-25(4)52)44(63-32(21-51)38(39)55)61-22-26-11-6-5-7-12-26)43(59)49-31(40(45)56)17-18-33(53)60-20-19-46-42(58)29-15-10-14-28-35(29)48-30-16-9-8-13-27(30)37(28)54/h5-16,23-24,31-32,34,36,38-39,44,51,55H,17-22H2,1-4H3,(H2,45,56)(H,46,58)(H,47,52)(H,48,54)(H,49,59)(H,50,57)/t24?,31-,32?,34-,36+,38?,39+,44-/m1/s1.

What are the key properties of 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate?

2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 874.94 g/mol, XLogP of 0.42, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 122197518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).