[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium

C45H43N2O6+ — CID 58560549

About [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium

[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium (PubChem CID 58560549) has the molecular formula C45H43N2O6+ and a molecular weight of 707.85 g/mol. Its IUPAC name is [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium.

Molecular Properties

• Compound Name: [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium
• PubChem CID: 58560549
• Molecular Formula: C45H43N2O6+
• Molecular Weight: 707.85 g/mol
• Exact Mass: 707.31
• IUPAC Name: [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCC[NH3+])C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2ccccc12
• InChI: InChI=1S/C45H42N2O6/c1-2-26-51-40-23-21-32-14-6-8-19-38(32)42(40)43-39-20-9-7-15-33(39)22-24-41(43)52-30-37(48)28-34(17-11-25-46)44(49)47-36-18-10-16-35(27-36)45(50)53-29-31-12-4-3-5-13-31/h2-10,12-16,18-24,27,34H,1,11,17,25-26,28-30,46H2,(H,47,49)/p+1/t34-/m0/s1
• InChIKey: UOAYGYCEUUCOAI-UMSFTDKQSA-O
• XLogP: 8.20
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.85
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium?

The IUPAC name of [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium (CID 58560549) is [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium.

What is the SMILES notation for [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium?

The canonical SMILES for [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCC[NH3+])C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2ccccc12.

What is the InChIKey of [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium?

The InChIKey is UOAYGYCEUUCOAI-UMSFTDKQSA-O. The full InChI is InChI=1S/C45H42N2O6/c1-2-26-51-40-23-21-32-14-6-8-19-38(32)42(40)43-39-20-9-7-15-33(39)22-24-41(43)52-30-37(48)28-34(17-11-25-46)44(49)47-36-18-10-16-35(27-36)45(50)53-29-31-12-4-3-5-13-31/h2-10,12-16,18-24,27,34H,1,11,17,25-26,28-30,46H2,(H,47,49)/p+1/t34-/m0/s1.

What are the key properties of [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium?

[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium has a molecular weight of 707.85 g/mol, XLogP of 8.20, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium is sourced from PubChem (CID 58560549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).