(2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid

C31H29NO8 — CID 135019149

About (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid

(2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid (PubChem CID 135019149) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid
• PubChem CID: 135019149
• Molecular Formula: C31H29NO8
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.19
• IUPAC Name: (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid
• SMILES: O=C(O)/C=C1\CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1CC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H29NO8/c33-27(34)16-25-18-32(31(37)40-21-24-14-8-3-9-15-24)29(30(36)39-20-23-12-6-2-7-13-23)26(25)17-28(35)38-19-22-10-4-1-5-11-22/h1-16,26,29H,17-21H2,(H,33,34)/b25-16+/t26-,29-/m0/s1
• InChIKey: KSUKVFPSQHZKIK-NGEGFHHKSA-N
• XLogP: 4.51
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid?

The IUPAC name of (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid (CID 135019149) is (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid.

What is the SMILES notation for (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid?

The canonical SMILES for (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid is O=C(O)/C=C1\CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1CC(=O)OCc1ccccc1.

What is the InChIKey of (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid?

The InChIKey is KSUKVFPSQHZKIK-NGEGFHHKSA-N. The full InChI is InChI=1S/C31H29NO8/c33-27(34)16-25-18-32(31(37)40-21-24-14-8-3-9-15-24)29(30(36)39-20-23-12-6-2-7-13-23)26(25)17-28(35)38-19-22-10-4-1-5-11-22/h1-16,26,29H,17-21H2,(H,33,34)/b25-16+/t26-,29-/m0/s1.

What are the key properties of (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid?

(2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid has a molecular weight of 543.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4S,5S)-4-(2-oxo-2-phenylmethoxyethyl)-1,5-bis(phenylmethoxycarbonyl)pyrrolidin-3-ylidene]acetic acid is sourced from PubChem (CID 135019149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).