acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C24H37N7O8 — CID 159674811

About acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 159674811) has the molecular formula C24H37N7O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
• PubChem CID: 159674811
• Molecular Formula: C24H37N7O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.27
• IUPAC Name: acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
• SMILES: CC(=O)O.CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)NCCN(C)C)cc2)C1=O
• InChI: InChI=1S/C22H33N7O6.C2H4O2/c1-4-34-18(30)9-11-24-21(32)26-17-10-13-29(20(17)31)16-7-5-15(6-8-16)19(23)27-35-22(33)25-12-14-28(2)3;1-2(3)4/h5-8,17H,4,9-14H2,1-3H3,(H2,23,27)(H,25,33)(H2,24,26,32);1H3,(H,3,4)/t17-;/m0./s1
• InChIKey: MULSTAHVOFWWEA-LMOVPXPDSA-N
• XLogP: 0.04
• TPSA: 204.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?

The IUPAC name of acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 159674811) is acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

What is the SMILES notation for acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?

The canonical SMILES for acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CC(=O)O.CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)NCCN(C)C)cc2)C1=O.

What is the InChIKey of acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?

The InChIKey is MULSTAHVOFWWEA-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H33N7O6.C2H4O2/c1-4-34-18(30)9-11-24-21(32)26-17-10-13-29(20(17)31)16-7-5-15(6-8-16)19(23)27-35-22(33)25-12-14-28(2)3;1-2(3)4/h5-8,17H,4,9-14H2,1-3H3,(H2,23,27)(H,25,33)(H2,24,26,32);1H3,(H,3,4)/t17-;/m0./s1.

What are the key properties of acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?

acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 551.60 g/mol, XLogP of 0.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 159674811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).