(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

C26H30N6O7 — CID 54376841

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54376841) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54376841
• Molecular Formula: C26H30N6O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.22
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC(OC)n2ncnn2)cc1
• InChI: InChI=1S/C26H30N6O7/c1-3-10-27-22(33)13-31-12-19(17-6-9-20-21(11-17)38-15-37-20)23(25(34)35)24(31)16-4-7-18(8-5-16)39-26(36-2)32-29-14-28-30-32/h4-9,11,14,19,23-24,26H,3,10,12-13,15H2,1-2H3,(H,27,33)(H,34,35)/t19-,23+,24-,26?/m1/s1
• InChIKey: UXCOZVYUGBUNEA-UFDUKAIMSA-N
• XLogP: 1.95
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 54376841) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is CCCNC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC(OC)n2ncnn2)cc1.

What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UXCOZVYUGBUNEA-UFDUKAIMSA-N. The full InChI is InChI=1S/C26H30N6O7/c1-3-10-27-22(33)13-31-12-19(17-6-9-20-21(11-17)38-15-37-20)23(25(34)35)24(31)16-4-7-18(8-5-16)39-26(36-2)32-29-14-28-30-32/h4-9,11,14,19,23-24,26H,3,10,12-13,15H2,1-2H3,(H,27,33)(H,34,35)/t19-,23+,24-,26?/m1/s1.

What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-[methoxy(tetrazol-2-yl)methoxy]phenyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54376841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).