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

C23H35N7O6 — CID 149149567

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

propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 149149567) has the molecular formula C23H35N7O6 and a molecular weight of 505.58 g/mol. Its IUPAC name is propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
• PubChem CID: 149149567
• Molecular Formula: C23H35N7O6
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
• SMILES: CC(C)OC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)NCCN(C)C)cc2)C1=O
• InChI: InChI=1S/C23H35N7O6/c1-15(2)35-19(31)9-11-25-22(33)27-18-10-13-30(21(18)32)17-7-5-16(6-8-17)20(24)28-36-23(34)26-12-14-29(3)4/h5-8,15,18H,9-14H2,1-4H3,(H2,24,28)(H,26,34)(H2,25,27,33)/t18-/m0/s1
• InChIKey: ZKLUVPCXRABPSP-SFHVURJKSA-N
• XLogP: 0.34
• TPSA: 167.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?

The IUPAC name of propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 149149567) is propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

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

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

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

The InChIKey is ZKLUVPCXRABPSP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35N7O6/c1-15(2)35-19(31)9-11-25-22(33)27-18-10-13-30(21(18)32)17-7-5-16(6-8-17)20(24)28-36-23(34)26-12-14-29(3)4/h5-8,15,18H,9-14H2,1-4H3,(H2,24,28)(H,26,34)(H2,25,27,33)/t18-/m0/s1.

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

propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 505.58 g/mol, XLogP of 0.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 149149567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).